GENERAL INFO

Title: /vacuum/complexes nh2auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -534.904581328 Eh
Zero-point correction 0.052544 Eh
Thermal correction to Energy 0.058066 Eh
Thermal correction to Enthalpy 0.059010 Eh
Thermal correction to Gibbs Free Energy 0.022484 Eh
Sum of electronic and zero-point Energies -534.852038 Eh
Sum of electronic and thermal Energies -534.846516 Eh
Sum of electronic and thermal Enthalpies -534.845571 Eh
Sum of electronic and thermal Free Energies -534.882097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2528 0.0000 -1.1413 5.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1088 -43.3356 -47.1751 0.0000 3.9459 0.0001

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