GENERAL INFO

Title: /vacuum/complexes ch3-aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Au 1 N 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -268.645851630 Eh
Zero-point correction 0.042665 Eh
Thermal correction to Energy 0.048426 Eh
Thermal correction to Enthalpy 0.049370 Eh
Thermal correction to Gibbs Free Energy 0.013679 Eh
Sum of electronic and zero-point Energies -268.603187 Eh
Sum of electronic and thermal Energies -268.597426 Eh
Sum of electronic and thermal Enthalpies -268.596482 Eh
Sum of electronic and thermal Free Energies -268.632173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.8140 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7492 -46.7492 -79.4245 0.0000 0.0000 0.0000

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