GENERAL INFO

Title: 000104377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 F 4
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: -680.568086222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1391 0.0005 1.5225 1.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9739 -87.9866 -73.5002 -0.0085 4.9340 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -680.568079226 Eh
Zero-point correction 0.083819 Eh
Thermal correction to Energy 0.094725 Eh
Thermal correction to Enthalpy 0.095669 Eh
Thermal correction to Gibbs Free Energy 0.045098 Eh
Sum of electronic and zero-point Energies -680.484260 Eh
Sum of electronic and thermal Energies -680.473354 Eh
Sum of electronic and thermal Enthalpies -680.472410 Eh
Sum of electronic and thermal Free Energies -680.522981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3635 0.0000 1.3255 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1567 -87.9863 -71.6998 -0.0010 3.0287 -0.0004

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