GENERAL INFO

Title: 000226292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO2
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: -472.303705714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2609 -2.4410 -0.0158 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6341 -71.0494 -75.4282 -7.2095 -0.1238 0.4684

JOB |

Energies

Energy Value Units
SCF Done: -472.303682821 Eh
Zero-point correction 0.129004 Eh
Thermal correction to Energy 0.139807 Eh
Thermal correction to Enthalpy 0.140752 Eh
Thermal correction to Gibbs Free Energy 0.089258 Eh
Sum of electronic and zero-point Energies -472.174679 Eh
Sum of electronic and thermal Energies -472.163875 Eh
Sum of electronic and thermal Enthalpies -472.162931 Eh
Sum of electronic and thermal Free Energies -472.214425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9259 1.0839 0.0656 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7823 -63.8709 -75.4389 4.9749 -0.2715 -0.0405

Report data Creative Commons License
This HTML file Creative Commons License