GENERAL INFO

Title: 000144084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 2
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: -351.528383228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6745 -31.3953 -31.3953 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -351.528392084 Eh
Zero-point correction 0.022098 Eh
Thermal correction to Energy 0.028220 Eh
Thermal correction to Enthalpy 0.029165 Eh
Thermal correction to Gibbs Free Energy -0.001437 Eh
Sum of electronic and zero-point Energies -351.506294 Eh
Sum of electronic and thermal Energies -351.500172 Eh
Sum of electronic and thermal Enthalpies -351.499227 Eh
Sum of electronic and thermal Free Energies -351.529829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3959 -31.4068 -31.6623 -0.0025 0.0122 0.0556

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