GENERAL INFO

Title: 000093458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 4 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: -662.814812999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5194 -137.9773 -143.4135 -1.4462 0.0023 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -662.814844286 Eh
Zero-point correction 0.122919 Eh
Thermal correction to Energy 0.139376 Eh
Thermal correction to Enthalpy 0.140320 Eh
Thermal correction to Gibbs Free Energy 0.074271 Eh
Sum of electronic and zero-point Energies -662.691925 Eh
Sum of electronic and thermal Energies -662.675468 Eh
Sum of electronic and thermal Enthalpies -662.674524 Eh
Sum of electronic and thermal Free Energies -662.740573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5781 -137.9184 -143.4134 1.4558 -0.0023 0.0002

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