GENERAL INFO

Title: 000056226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -637.264350115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4251 -104.9903 -114.8384 -13.0121 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -637.264387941 Eh
Zero-point correction 0.143636 Eh
Thermal correction to Energy 0.156773 Eh
Thermal correction to Enthalpy 0.157718 Eh
Thermal correction to Gibbs Free Energy 0.101402 Eh
Sum of electronic and zero-point Energies -637.120752 Eh
Sum of electronic and thermal Energies -637.107615 Eh
Sum of electronic and thermal Enthalpies -637.106670 Eh
Sum of electronic and thermal Free Energies -637.162986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0204 -92.3992 -114.8398 -11.4592 0.0000 0.0001

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