GENERAL INFO

Title: 000123527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 F 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: -383.106009729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 -0.4347 0.0019 0.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5371 -53.2467 -63.9834 4.2051 0.1033 0.0917

JOB |

Energies

Energy Value Units
SCF Done: -383.106009812 Eh
Zero-point correction 0.107428 Eh
Thermal correction to Energy 0.116066 Eh
Thermal correction to Enthalpy 0.117010 Eh
Thermal correction to Gibbs Free Energy 0.072294 Eh
Sum of electronic and zero-point Energies -382.998581 Eh
Sum of electronic and thermal Energies -382.989944 Eh
Sum of electronic and thermal Enthalpies -382.989000 Eh
Sum of electronic and thermal Free Energies -383.033716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 0.4658 -0.0007 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0081 -52.8776 -63.9828 -3.7200 0.0012 0.0014

Report data Creative Commons License
This HTML file Creative Commons License