GENERAL INFO

Title: 000074484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Br 1 F 5
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: -779.709234693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7779 0.0013 1.8184 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9832 -90.1790 -77.3625 -0.0049 -4.1116 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -779.709216907 Eh
Zero-point correction 0.075526 Eh
Thermal correction to Energy 0.087461 Eh
Thermal correction to Enthalpy 0.088405 Eh
Thermal correction to Gibbs Free Energy 0.035499 Eh
Sum of electronic and zero-point Energies -779.633691 Eh
Sum of electronic and thermal Energies -779.621756 Eh
Sum of electronic and thermal Enthalpies -779.620812 Eh
Sum of electronic and thermal Free Energies -779.673718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 0.0008 1.9131 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7634 -90.1789 -75.8409 -0.0026 -0.9106 0.0021

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