GENERAL INFO

Title: 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315367
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C43H47F6AuN2O2PS
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: -3401.07109887 Eh
Zero-point correction 0.820257 Eh
Thermal correction to Energy 0.876266 Eh
Thermal correction to Enthalpy 0.877210 Eh
Thermal correction to Gibbs Free Energy 0.721349 Eh
Sum of electronic and zero-point Energies -3400.250842 Eh
Sum of electronic and thermal Energies -3400.194833 Eh
Sum of electronic and thermal Enthalpies -3400.193889 Eh
Sum of electronic and thermal Free Energies -3400.349750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0911 0.6679 -2.5652 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2031 -330.8709 -331.7396 -10.8635 -21.6142 14.8002

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