GENERAL INFO

Title: 000136312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 4
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: -513.099843080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0023 0.0032 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1591 -37.1579 -37.1333 0.0102 0.0074 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -513.099843235 Eh
Zero-point correction 0.024468 Eh
Thermal correction to Energy 0.031019 Eh
Thermal correction to Enthalpy 0.031963 Eh
Thermal correction to Gibbs Free Energy -0.007275 Eh
Sum of electronic and zero-point Energies -513.075375 Eh
Sum of electronic and thermal Energies -513.068824 Eh
Sum of electronic and thermal Enthalpies -513.067880 Eh
Sum of electronic and thermal Free Energies -513.107118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0023 0.0032 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1591 -37.1579 -37.1333 0.0072 0.0068 -0.0005

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