GENERAL INFO

Title: 000142414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76406
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: -680.590483827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3314 -1.9620 0.0007 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4092 -71.0423 -78.6683 -3.4647 -0.0083 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -680.590489065 Eh
Zero-point correction 0.083417 Eh
Thermal correction to Energy 0.093191 Eh
Thermal correction to Enthalpy 0.094135 Eh
Thermal correction to Gibbs Free Energy 0.046679 Eh
Sum of electronic and zero-point Energies -680.507072 Eh
Sum of electronic and thermal Energies -680.497298 Eh
Sum of electronic and thermal Enthalpies -680.496354 Eh
Sum of electronic and thermal Free Energies -680.543810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4797 -1.8524 -0.0005 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3385 -71.8627 -78.6682 2.8607 -0.0022 0.0007

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