GENERAL INFO

Title: 000144295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77323
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: -680.590709711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 -1.4378 -0.0012 1.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1200 -67.9682 -78.6854 -1.2064 -0.0095 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -680.590731643 Eh
Zero-point correction 0.083486 Eh
Thermal correction to Energy 0.094177 Eh
Thermal correction to Enthalpy 0.095122 Eh
Thermal correction to Gibbs Free Energy 0.043336 Eh
Sum of electronic and zero-point Energies -680.507246 Eh
Sum of electronic and thermal Energies -680.496554 Eh
Sum of electronic and thermal Enthalpies -680.495610 Eh
Sum of electronic and thermal Free Energies -680.547395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 1.6615 -0.0004 1.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5390 -69.2021 -78.6850 -7.7671 0.0016 0.0000

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