GENERAL INFO

Title: 000091450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 6
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: -751.946041649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 3.6524 0.0266 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0936 -49.1206 -57.1555 -0.0717 0.1814 0.0852

JOB |

Energies

Energy Value Units
SCF Done: -751.946034188 Eh
Zero-point correction 0.058364 Eh
Thermal correction to Energy 0.067865 Eh
Thermal correction to Enthalpy 0.068809 Eh
Thermal correction to Gibbs Free Energy 0.022467 Eh
Sum of electronic and zero-point Energies -751.887671 Eh
Sum of electronic and thermal Energies -751.878169 Eh
Sum of electronic and thermal Enthalpies -751.877225 Eh
Sum of electronic and thermal Free Energies -751.923567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.6528 -0.0125 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0968 -48.9100 -57.1532 -0.0153 -0.1554 0.0066

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