GENERAL INFO

Title: 2_b3lyp_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C9H9Br
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: -2922.69211114 Eh
Zero-point correction 0.151514 Eh
Thermal correction to Energy 0.160684 Eh
Thermal correction to Enthalpy 0.161629 Eh
Thermal correction to Gibbs Free Energy 0.115355 Eh
Sum of electronic and zero-point Energies -2922.540597 Eh
Sum of electronic and thermal Energies -2922.531427 Eh
Sum of electronic and thermal Enthalpies -2922.530483 Eh
Sum of electronic and thermal Free Energies -2922.576756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 2.2488 -1.0439 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3643 -72.8972 -68.4290 -2.4419 1.5145 -0.6718

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