GENERAL INFO

Title: TSoa_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C18H23BrAuP
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: -3751.43716111 Eh
Zero-point correction 0.355107 Eh
Thermal correction to Energy 0.379392 Eh
Thermal correction to Enthalpy 0.380336 Eh
Thermal correction to Gibbs Free Energy 0.298196 Eh
Sum of electronic and zero-point Energies -3751.082054 Eh
Sum of electronic and thermal Energies -3751.057769 Eh
Sum of electronic and thermal Enthalpies -3751.056825 Eh
Sum of electronic and thermal Free Energies -3751.138965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 2.7132 6.4193 7.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9641 -161.1575 -199.4831 13.9539 3.0884 -17.9824

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