GENERAL INFO

Title: 000164598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100500
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: -614.741676490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 1.5661 0.1227 1.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3158 -46.0454 -41.9708 1.5748 -1.8854 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -614.741661424 Eh
Zero-point correction 0.062580 Eh
Thermal correction to Energy 0.070595 Eh
Thermal correction to Enthalpy 0.071539 Eh
Thermal correction to Gibbs Free Energy 0.029004 Eh
Sum of electronic and zero-point Energies -614.679081 Eh
Sum of electronic and thermal Energies -614.671066 Eh
Sum of electronic and thermal Enthalpies -614.670122 Eh
Sum of electronic and thermal Free Energies -614.712658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3348 -1.5587 0.0127 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2669 -46.5006 -41.6751 -1.6206 1.8608 -1.1482

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