GENERAL INFO

Title: 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C33H42AuNO2PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2363.10483656 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2363.10483656 Eh
Zero-point correction 0.678052 Eh
Thermal correction to Energy 0.719474 Eh
Thermal correction to Enthalpy 0.720418 Eh
Thermal correction to Gibbs Free Energy 0.599065 Eh
Sum of electronic and zero-point Energies -2362.426784 Eh
Sum of electronic and thermal Energies -2362.385363 Eh
Sum of electronic and thermal Enthalpies -2362.384418 Eh
Sum of electronic and thermal Free Energies -2362.505772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6636 0.8567 -0.9281 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0657 -228.9923 -247.8451 -2.5818 -2.4023 3.6958

JOB |

Energies

Energy Value Units
SCF Done: -2363.10483656 Eh

Energy Value Units
HF -2363.1048366 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2363.10483656 Eh

Energy Value Units
HF -2363.1048366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6636 0.8567 -0.9281 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0657 -228.9923 -247.8451 -2.5818 -2.4023 3.6958

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