GENERAL INFO

Title: /vacuum/complexes ofenoaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 4 Au 1 N 1 O 1
Calculation type: Single point TS
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: -458.673353710 Eh
Zero-point correction 0.078976 Eh
Thermal correction to Energy 0.087350 Eh
Thermal correction to Enthalpy 0.088294 Eh
Thermal correction to Gibbs Free Energy 0.042627 Eh
Sum of electronic and zero-point Energies -458.594377 Eh
Sum of electronic and thermal Energies -458.586004 Eh
Sum of electronic and thermal Enthalpies -458.585060 Eh
Sum of electronic and thermal Free Energies -458.630727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2776 -0.0001 -0.0002 10.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6469 -56.8446 -66.5085 -0.0002 -0.0015 0.0000

Report data Creative Commons License
This HTML file Creative Commons License