GENERAL INFO

Title: TStm_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97764
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: -3737.17317848 Eh
Zero-point correction 0.313591 Eh
Thermal correction to Energy 0.337891 Eh
Thermal correction to Enthalpy 0.338835 Eh
Thermal correction to Gibbs Free Energy 0.258576 Eh
Sum of electronic and zero-point Energies -3736.859587 Eh
Sum of electronic and thermal Energies -3736.835288 Eh
Sum of electronic and thermal Enthalpies -3736.834343 Eh
Sum of electronic and thermal Free Energies -3736.914603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3638 5.4149 1.6356 6.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2367 -180.7625 -141.4842 -3.4559 2.8871 7.6658

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