GENERAL INFO

Title: 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315412
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C33H42AuNO2PS
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: -2363.11116346 Eh
Zero-point correction 0.677242 Eh
Thermal correction to Energy 0.719095 Eh
Thermal correction to Enthalpy 0.720039 Eh
Thermal correction to Gibbs Free Energy 0.596375 Eh
Sum of electronic and zero-point Energies -2362.433922 Eh
Sum of electronic and thermal Energies -2362.392069 Eh
Sum of electronic and thermal Enthalpies -2362.391125 Eh
Sum of electronic and thermal Free Energies -2362.514789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6962 -2.3011 4.0732 8.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -205.0012 -247.9983 9.7141 -9.1859 1.4097

JOB |

Energies

Energy Value Units
SCF Done: -2363.11116346 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2363.11116346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6962 -2.3011 4.0732 8.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -205.0012 -247.9983 9.7141 -9.1859 1.4097

Report data Creative Commons License
This HTML file Creative Commons License