GENERAL INFO

Title: 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315370
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: -3401.07039706 Eh
Zero-point correction 0.820643 Eh
Thermal correction to Energy 0.876833 Eh
Thermal correction to Enthalpy 0.877778 Eh
Thermal correction to Gibbs Free Energy 0.720910 Eh
Sum of electronic and zero-point Energies -3400.249754 Eh
Sum of electronic and thermal Energies -3400.193564 Eh
Sum of electronic and thermal Enthalpies -3400.192619 Eh
Sum of electronic and thermal Free Energies -3400.349487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2366 -6.5925 7.4126 10.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0067 -330.5803 -301.9699 13.8032 33.0064 -9.8959

JOB |

Energies

Energy Value Units
SCF Done: -3401.07039706 Eh

Energy Value Units
HF -3401.0703971 Eh

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