GENERAL INFO

Title: tpTS3-5ON_singlet
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2300
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C18H17BCl3CuF9N7O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2394.62988030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0917 1.6671 -4.7468 8.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6683 -264.1121 -175.8316 1.7094 -66.3599 -17.9271

JOB |

Energies

Energy Value Units
SCF Done: -2394.63034554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0128 -0.1481 -3.1516 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6976 -260.9681 -221.2118 5.5147 -11.4350 -16.8072

JOB |

Energies

Energy Value Units
SCF Done: -2394.63034554 Eh
Zero-point correction 0.372010 Eh
Thermal correction to Energy 0.412980 Eh
Thermal correction to Enthalpy 0.413924 Eh
Thermal correction to Gibbs Free Energy 0.291677 Eh
Sum of electronic and zero-point Energies -2394.258335 Eh
Sum of electronic and thermal Energies -2394.217366 Eh
Sum of electronic and thermal Enthalpies -2394.216422 Eh
Sum of electronic and thermal Free Energies -2394.338669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0128 -0.1481 -3.1516 7.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6977 -260.9680 -221.2116 5.5147 -11.4349 -16.8074

Report data Creative Commons License
This HTML file Creative Commons License