GENERAL INFO

Title: Int4ON_oss
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2267
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C16H13BCl3CuF9N7O2
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: -2316.00634970 Eh

Energy Value Units
HF -2316.0063497 Eh

Spin

S^2

S**2 before annihilation = 2.0066

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7281 4.2458 1.2992 11.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4036 -249.0218 -239.6224 -7.1203 6.0936 2.1293

JOB |

Energies

Energy Value Units
SCF Done: -2316.00629270 Eh

Spin

S^2

S**2 before annihilation = 1.0065

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6647 4.1634 1.3590 11.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4261 -248.9418 -239.7123 -7.3865 6.2488 2.2873

JOB |

Energies

Energy Value Units
SCF Done: -2316.00629270 Eh
Zero-point correction 0.315977 Eh
Thermal correction to Energy 0.355572 Eh
Thermal correction to Enthalpy 0.356516 Eh
Thermal correction to Gibbs Free Energy 0.239348 Eh
Sum of electronic and zero-point Energies -2315.690315 Eh
Sum of electronic and thermal Energies -2315.650721 Eh
Sum of electronic and thermal Enthalpies -2315.649777 Eh
Sum of electronic and thermal Free Energies -2315.766945 Eh

Spin

S^2

S**2 before annihilation = 1.0065

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6647 4.1634 1.3590 11.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4261 -248.9418 -239.7123 -7.3865 6.2488 2.2874

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