GENERAL INFO

Title: /vacuum/complexes fenilomeauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 Au 1 O 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.141273131 Eh
Zero-point correction 0.150129 Eh
Thermal correction to Energy 0.162245 Eh
Thermal correction to Enthalpy 0.163189 Eh
Thermal correction to Gibbs Free Energy 0.107519 Eh
Sum of electronic and zero-point Energies -824.991144 Eh
Sum of electronic and thermal Energies -824.979028 Eh
Sum of electronic and thermal Enthalpies -824.978084 Eh
Sum of electronic and thermal Free Energies -825.033754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9678 -1.4932 0.0002 5.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5730 -82.3689 -89.4739 6.5761 -0.0001 0.0001

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