GENERAL INFO

Title: Me3PAuBr_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C3H9BrAuP
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: -3171.27691414 Eh
Zero-point correction 0.115080 Eh
Thermal correction to Energy 0.125314 Eh
Thermal correction to Enthalpy 0.126258 Eh
Thermal correction to Gibbs Free Energy 0.077252 Eh
Sum of electronic and zero-point Energies -3171.161834 Eh
Sum of electronic and thermal Energies -3171.151601 Eh
Sum of electronic and thermal Enthalpies -3171.150656 Eh
Sum of electronic and thermal Free Energies -3171.199662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8032 -0.4381 -7.3966 10.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6397 -73.3133 -113.0835 -4.1973 13.6176 3.1191

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