GENERAL INFO

Title: 000039725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26067
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: -637.264990486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3681 0.0000 0.0002 3.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5037 -103.4253 -114.7746 -0.0002 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -637.264990484 Eh
Zero-point correction 0.143450 Eh
Thermal correction to Energy 0.156591 Eh
Thermal correction to Enthalpy 0.157535 Eh
Thermal correction to Gibbs Free Energy 0.101341 Eh
Sum of electronic and zero-point Energies -637.121541 Eh
Sum of electronic and thermal Energies -637.108400 Eh
Sum of electronic and thermal Enthalpies -637.107456 Eh
Sum of electronic and thermal Free Energies -637.163650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3681 0.0000 -0.0002 3.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0827 -103.4253 -114.7746 0.0002 0.0001 -0.0005

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