GENERAL INFO

Title: 000068030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40730
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: -614.760351741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1914 1.8194 -0.1306 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6451 -45.2746 -41.7203 -0.2418 1.7929 0.9489

JOB |

Energies

Energy Value Units
SCF Done: -614.760355894 Eh
Zero-point correction 0.062891 Eh
Thermal correction to Energy 0.070767 Eh
Thermal correction to Enthalpy 0.071712 Eh
Thermal correction to Gibbs Free Energy 0.029110 Eh
Sum of electronic and zero-point Energies -614.697465 Eh
Sum of electronic and thermal Energies -614.689588 Eh
Sum of electronic and thermal Enthalpies -614.688644 Eh
Sum of electronic and thermal Free Energies -614.731246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 -1.8227 -0.0078 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6164 -45.5202 -41.6236 0.4113 -1.8473 0.7120

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