GENERAL INFO

Title: 000123456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 O 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: -485.065419938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5136 1.1557 -1.8082 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8426 -81.0067 -95.8568 -0.0273 -3.8693 -2.7863

JOB |

Energies

Energy Value Units
SCF Done: -485.065479573 Eh
Zero-point correction 0.118106 Eh
Thermal correction to Energy 0.130469 Eh
Thermal correction to Enthalpy 0.131413 Eh
Thermal correction to Gibbs Free Energy 0.075906 Eh
Sum of electronic and zero-point Energies -484.947374 Eh
Sum of electronic and thermal Energies -484.935011 Eh
Sum of electronic and thermal Enthalpies -484.934066 Eh
Sum of electronic and thermal Free Energies -484.989574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3785 -1.3881 -1.7513 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1054 -79.2888 -95.9178 1.9999 4.1605 4.0688

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