GENERAL INFO

Title: 000012675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 12
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: -1387.32793236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.2615 0.0001 0.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7585 -95.4026 -95.3053 0.0005 -0.5279 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1387.32793434 Eh
Zero-point correction 0.058275 Eh
Thermal correction to Energy 0.074677 Eh
Thermal correction to Enthalpy 0.075622 Eh
Thermal correction to Gibbs Free Energy 0.013636 Eh
Sum of electronic and zero-point Energies -1387.269659 Eh
Sum of electronic and thermal Energies -1387.253257 Eh
Sum of electronic and thermal Enthalpies -1387.252313 Eh
Sum of electronic and thermal Free Energies -1387.314299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.2615 -0.0001 0.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7739 -95.4064 -95.2900 0.0001 0.5356 0.0006

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