GENERAL INFO

Title: 000081368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -375.233617001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -1.8162 -0.0144 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3106 -76.9956 -87.2603 0.0052 0.0007 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -375.233617360 Eh
Zero-point correction 0.160316 Eh
Thermal correction to Energy 0.171898 Eh
Thermal correction to Enthalpy 0.172843 Eh
Thermal correction to Gibbs Free Energy 0.121349 Eh
Sum of electronic and zero-point Energies -375.073302 Eh
Sum of electronic and thermal Energies -375.061719 Eh
Sum of electronic and thermal Enthalpies -375.060775 Eh
Sum of electronic and thermal Free Energies -375.112268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 1.8160 0.0270 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3106 -75.0337 -87.2607 -0.0054 -0.0011 0.0474

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