GENERAL INFO

Title: 000067884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -654.021226436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8510 0.1901 -4.0681 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4708 -52.8897 -49.5510 0.6695 -4.4000 -0.0618

JOB |

Energies

Energy Value Units
SCF Done: -654.021226863 Eh
Zero-point correction 0.089584 Eh
Thermal correction to Energy 0.098097 Eh
Thermal correction to Enthalpy 0.099042 Eh
Thermal correction to Gibbs Free Energy 0.056210 Eh
Sum of electronic and zero-point Energies -653.931643 Eh
Sum of electronic and thermal Energies -653.923129 Eh
Sum of electronic and thermal Enthalpies -653.922185 Eh
Sum of electronic and thermal Free Energies -653.965017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8826 -1.4811 3.7696 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4471 -52.4438 -50.0567 -2.0355 3.9552 -1.0773

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