GENERAL INFO

Title: ipInt4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2297
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2394.48269954 Eh

Energy Value Units
HF -2394.4826995 Eh

Spin

S^2

S**2 before annihilation = 2.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6155 3.3684 -0.4152 10.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9817 -257.0000 -254.1515 -3.7282 10.5082 0.7609

JOB |

Energies

Energy Value Units
SCF Done: -2394.65748891 Eh

Spin

S^2

S**2 before annihilation = 0.9414

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2592 4.1786 0.7142 11.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6142 -262.1529 -244.4956 -5.1382 11.0309 2.4842

JOB |

Energies

Energy Value Units
SCF Done: -2394.65748891 Eh
Zero-point correction 0.373943 Eh
Thermal correction to Energy 0.416203 Eh
Thermal correction to Enthalpy 0.417147 Eh
Thermal correction to Gibbs Free Energy 0.292106 Eh
Sum of electronic and zero-point Energies -2394.283546 Eh
Sum of electronic and thermal Energies -2394.241286 Eh
Sum of electronic and thermal Enthalpies -2394.240342 Eh
Sum of electronic and thermal Free Energies -2394.365383 Eh

Spin

S^2

S**2 before annihilation = 0.9414

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2592 4.1786 0.7142 11.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6142 -262.1529 -244.4956 -5.1382 11.0309 2.4842

Report data Creative Commons License
This HTML file Creative Commons License