GENERAL INFO

Title: E2_gas_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C12H23BrAuPSn
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3737.17489762 Eh
Zero-point correction 0.313715 Eh
Thermal correction to Energy 0.338915 Eh
Thermal correction to Enthalpy 0.339859 Eh
Thermal correction to Gibbs Free Energy 0.256553 Eh
Sum of electronic and zero-point Energies -3736.861182 Eh
Sum of electronic and thermal Energies -3736.835983 Eh
Sum of electronic and thermal Enthalpies -3736.835039 Eh
Sum of electronic and thermal Free Energies -3736.918345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 2.2448 -7.9579 8.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4335 -154.6804 -203.8514 0.5151 10.4667 21.8560

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