GENERAL INFO

Title: 000109645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 3
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: -453.220172096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8187 1.2723 0.0002 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8374 -39.9596 -39.5619 -1.3149 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.220194536 Eh
Zero-point correction 0.060120 Eh
Thermal correction to Energy 0.067110 Eh
Thermal correction to Enthalpy 0.068054 Eh
Thermal correction to Gibbs Free Energy 0.028809 Eh
Sum of electronic and zero-point Energies -453.160074 Eh
Sum of electronic and thermal Energies -453.153084 Eh
Sum of electronic and thermal Enthalpies -453.152140 Eh
Sum of electronic and thermal Free Energies -453.191386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 -1.3222 0.0002 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7367 -39.8500 -39.5620 -1.4876 0.0002 0.0000

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