GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315374
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C35H40F6AuNO2PS
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3037.21192326 Eh
Zero-point correction 0.683036 Eh
Thermal correction to Energy 0.733906 Eh
Thermal correction to Enthalpy 0.734850 Eh
Thermal correction to Gibbs Free Energy 0.591451 Eh
Sum of electronic and zero-point Energies -3036.528888 Eh
Sum of electronic and thermal Energies -3036.478017 Eh
Sum of electronic and thermal Enthalpies -3036.477073 Eh
Sum of electronic and thermal Free Energies -3036.620472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6387 -5.3926 -3.1409 9.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0713 -252.8260 -285.1144 15.7726 13.1442 6.7619

JOB |

Energies

Energy Value Units
SCF Done: -3037.21192326 Eh

Energy Value Units
HF -3037.2119233 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3037.21192326 Eh

Energy Value Units
HF -3037.2119233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6387 -5.3926 -3.1409 9.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0713 -252.8260 -285.1144 15.7726 13.1442 6.7619

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