GENERAL INFO

Title: 000034177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 2 O 1
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: -332.610613154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3328 1.1838 -0.0001 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4148 -67.4677 -74.2290 1.8523 0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -332.610534575 Eh
Zero-point correction 0.082114 Eh
Thermal correction to Energy 0.090624 Eh
Thermal correction to Enthalpy 0.091569 Eh
Thermal correction to Gibbs Free Energy 0.046421 Eh
Sum of electronic and zero-point Energies -332.528420 Eh
Sum of electronic and thermal Energies -332.519910 Eh
Sum of electronic and thermal Enthalpies -332.518966 Eh
Sum of electronic and thermal Free Energies -332.564113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 -1.0194 0.0001 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6821 -67.2595 -74.2296 -1.7898 0.0000 -0.0008

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