GENERAL INFO

Title: /vacuum/complexes sih3-aucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Au 1 N 1 Si 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: -520.055852697 Eh
Zero-point correction 0.031558 Eh
Thermal correction to Energy 0.038122 Eh
Thermal correction to Enthalpy 0.039067 Eh
Thermal correction to Gibbs Free Energy 0.000852 Eh
Sum of electronic and zero-point Energies -520.024295 Eh
Sum of electronic and thermal Energies -520.017730 Eh
Sum of electronic and thermal Enthalpies -520.016786 Eh
Sum of electronic and thermal Free Energies -520.055001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.2776 3.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5903 -55.5903 -97.3569 0.0000 0.0000 0.0000

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