GENERAL INFO

Title: 000015747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5
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: -614.755255285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5629 2.5928 -0.0020 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8667 -43.3604 -46.6244 -4.0136 0.0065 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -614.755249319 Eh
Zero-point correction 0.061280 Eh
Thermal correction to Energy 0.069371 Eh
Thermal correction to Enthalpy 0.070315 Eh
Thermal correction to Gibbs Free Energy 0.028454 Eh
Sum of electronic and zero-point Energies -614.693969 Eh
Sum of electronic and thermal Energies -614.685878 Eh
Sum of electronic and thermal Enthalpies -614.684934 Eh
Sum of electronic and thermal Free Energies -614.726796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6739 2.5225 0.0010 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5184 -43.7502 -46.6245 -4.0062 0.0018 0.0012

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