GENERAL INFO

Title: 000038213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25053
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: -637.269698238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9038 -100.8397 -114.8372 -8.1578 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -637.269759190 Eh
Zero-point correction 0.143442 Eh
Thermal correction to Energy 0.156587 Eh
Thermal correction to Enthalpy 0.157531 Eh
Thermal correction to Gibbs Free Energy 0.101089 Eh
Sum of electronic and zero-point Energies -637.126317 Eh
Sum of electronic and thermal Energies -637.113172 Eh
Sum of electronic and thermal Enthalpies -637.112228 Eh
Sum of electronic and thermal Free Energies -637.168670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4386 -99.2985 -114.8387 6.2794 -0.0001 0.0001

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