GENERAL INFO

Title: 000055457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -371.862573746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 -1.5756 0.0204 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4409 -77.8402 -80.3192 6.7060 0.0152 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -371.862573748 Eh
Zero-point correction 0.108830 Eh
Thermal correction to Energy 0.118484 Eh
Thermal correction to Enthalpy 0.119428 Eh
Thermal correction to Gibbs Free Energy 0.071843 Eh
Sum of electronic and zero-point Energies -371.753744 Eh
Sum of electronic and thermal Energies -371.744090 Eh
Sum of electronic and thermal Enthalpies -371.743146 Eh
Sum of electronic and thermal Free Energies -371.790731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5707 1.0781 0.0253 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9406 -68.2034 -80.3195 -7.5105 -0.0053 0.0364

Report data Creative Commons License
This HTML file Creative Commons License