GENERAL INFO

Title: /vacuum/complexes cnauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Au 1 N 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: -571.815778755 Eh
Zero-point correction 0.035687 Eh
Thermal correction to Energy 0.042101 Eh
Thermal correction to Enthalpy 0.043045 Eh
Thermal correction to Gibbs Free Energy 0.004125 Eh
Sum of electronic and zero-point Energies -571.780092 Eh
Sum of electronic and thermal Energies -571.773678 Eh
Sum of electronic and thermal Enthalpies -571.772733 Eh
Sum of electronic and thermal Free Energies -571.811654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3237 4.4681 -7.8082 10.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8919 -50.1532 -53.7566 -2.0786 3.6412 3.0514

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