GENERAL INFO

Title: 000067890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -753.190279885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0063 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3983 -55.2166 -56.3471 -1.6651 -0.0017 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -753.190279731 Eh
Zero-point correction 0.082564 Eh
Thermal correction to Energy 0.092546 Eh
Thermal correction to Enthalpy 0.093490 Eh
Thermal correction to Gibbs Free Energy 0.045421 Eh
Sum of electronic and zero-point Energies -753.107716 Eh
Sum of electronic and thermal Energies -753.097734 Eh
Sum of electronic and thermal Enthalpies -753.096790 Eh
Sum of electronic and thermal Free Energies -753.144859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0063 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3997 -55.2152 -56.3472 -1.6588 -0.0003 0.0000

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