GENERAL INFO

Title: 000006432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 8
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: -912.207548606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1090 -0.0015 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7114 -60.9625 -60.6952 -0.0001 0.0003 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -912.207548451 Eh
Zero-point correction 0.036335 Eh
Thermal correction to Energy 0.045873 Eh
Thermal correction to Enthalpy 0.046817 Eh
Thermal correction to Gibbs Free Energy 0.001190 Eh
Sum of electronic and zero-point Energies -912.171214 Eh
Sum of electronic and thermal Energies -912.161676 Eh
Sum of electronic and thermal Enthalpies -912.160731 Eh
Sum of electronic and thermal Free Energies -912.206359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1090 -0.0020 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7114 -60.9634 -60.6952 -0.0001 0.0003 0.0037

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