GENERAL INFO

Title: 000073792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 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: -641.300694895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 -1.4626 0.0001 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9670 -70.4110 -68.2528 -3.5451 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -641.300670862 Eh
Zero-point correction 0.055567 Eh
Thermal correction to Energy 0.065146 Eh
Thermal correction to Enthalpy 0.066090 Eh
Thermal correction to Gibbs Free Energy 0.019346 Eh
Sum of electronic and zero-point Energies -641.245104 Eh
Sum of electronic and thermal Energies -641.235525 Eh
Sum of electronic and thermal Enthalpies -641.234581 Eh
Sum of electronic and thermal Free Energies -641.281325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3184 1.5769 0.0001 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6458 -71.9147 -68.2526 -5.3845 -0.0002 -0.0007

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