GENERAL INFO

Title: /vacuum/complexes nchaucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Au 1 N 2
Calculation type: Single point TS
Method(s): B3LYP - 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -322.086967123 Eh
Zero-point correction 0.026507 Eh
Thermal correction to Energy 0.032898 Eh
Thermal correction to Enthalpy 0.033842 Eh
Thermal correction to Gibbs Free Energy -0.002929 Eh
Sum of electronic and zero-point Energies -322.060460 Eh
Sum of electronic and thermal Energies -322.054069 Eh
Sum of electronic and thermal Enthalpies -322.053125 Eh
Sum of electronic and thermal Free Energies -322.089896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 11.8138 11.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0942 -46.0942 -38.6506 0.0000 0.0000 0.0000

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