GENERAL INFO

Title: 000200803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 3 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: -458.564981446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 -1.0785 0.0102 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6142 -90.9697 -97.7988 7.7732 0.1105 1.3580

JOB |

Energies

Energy Value Units
SCF Done: -458.564974488 Eh
Zero-point correction 0.080423 Eh
Thermal correction to Energy 0.092610 Eh
Thermal correction to Enthalpy 0.093554 Eh
Thermal correction to Gibbs Free Energy 0.038697 Eh
Sum of electronic and zero-point Energies -458.484551 Eh
Sum of electronic and thermal Energies -458.472364 Eh
Sum of electronic and thermal Enthalpies -458.471420 Eh
Sum of electronic and thermal Free Energies -458.526278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3757 -0.8225 -0.0129 1.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7893 -88.3486 -97.9273 -4.9748 -0.0545 -0.0375

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