GENERAL INFO

Title: 000075521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 4 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: -432.045992270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -4.6876 0.0001 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1044 -110.9648 -103.1264 -0.0018 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -432.045992270 Eh
Zero-point correction 0.041765 Eh
Thermal correction to Energy 0.054201 Eh
Thermal correction to Enthalpy 0.055146 Eh
Thermal correction to Gibbs Free Energy -0.001964 Eh
Sum of electronic and zero-point Energies -432.004228 Eh
Sum of electronic and thermal Energies -431.991791 Eh
Sum of electronic and thermal Enthalpies -431.990847 Eh
Sum of electronic and thermal Free Energies -432.047956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6876 -0.0002 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1044 -118.1864 -103.1264 0.0000 -0.0077 -0.0011

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