GENERAL INFO

Title: /vacuum/complexes omeaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -343.869603903 Eh
Zero-point correction 0.048115 Eh
Thermal correction to Energy 0.054865 Eh
Thermal correction to Enthalpy 0.055809 Eh
Thermal correction to Gibbs Free Energy 0.015647 Eh
Sum of electronic and zero-point Energies -343.821489 Eh
Sum of electronic and thermal Energies -343.814739 Eh
Sum of electronic and thermal Enthalpies -343.813795 Eh
Sum of electronic and thermal Free Energies -343.853957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8306 0.3939 -0.0009 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1860 -52.8736 -51.6104 -6.0553 -0.0007 0.0000

Report data Creative Commons License
This HTML file Creative Commons License