GENERAL INFO

Title: 000138627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 4 O 1
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: -629.973541947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1213 -1.7924 0.9393 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4267 -52.5474 -49.1807 -3.0210 -8.4532 1.0369

JOB |

Energies

Energy Value Units
SCF Done: -629.973530851 Eh
Zero-point correction 0.102491 Eh
Thermal correction to Energy 0.112350 Eh
Thermal correction to Enthalpy 0.113295 Eh
Thermal correction to Gibbs Free Energy 0.066529 Eh
Sum of electronic and zero-point Energies -629.871039 Eh
Sum of electronic and thermal Energies -629.861180 Eh
Sum of electronic and thermal Enthalpies -629.860236 Eh
Sum of electronic and thermal Free Energies -629.907002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 1.8685 -0.7584 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2589 -52.8822 -49.1350 2.1758 8.8099 0.5976

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