GENERAL INFO

Title: 000225814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Br2O2
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: -445.777200785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2148 0.0002 -0.0014 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9052 -81.4061 -83.0823 0.0004 -0.0043 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -445.777200789 Eh
Zero-point correction 0.092224 Eh
Thermal correction to Energy 0.101346 Eh
Thermal correction to Enthalpy 0.102290 Eh
Thermal correction to Gibbs Free Energy 0.055396 Eh
Sum of electronic and zero-point Energies -445.684977 Eh
Sum of electronic and thermal Energies -445.675855 Eh
Sum of electronic and thermal Enthalpies -445.674911 Eh
Sum of electronic and thermal Free Energies -445.721805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2148 0.0000 0.0014 3.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8476 -81.4061 -83.0823 0.0000 -0.0057 0.0000

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