GENERAL INFO

Title: 000009890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -377.163211992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4202 0.0009 -4.0951 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7039 -29.3698 -24.9865 0.0002 0.9758 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -377.163209093 Eh
Zero-point correction 0.051254 Eh
Thermal correction to Energy 0.056381 Eh
Thermal correction to Enthalpy 0.057325 Eh
Thermal correction to Gibbs Free Energy 0.022474 Eh
Sum of electronic and zero-point Energies -377.111955 Eh
Sum of electronic and thermal Energies -377.106829 Eh
Sum of electronic and thermal Enthalpies -377.105884 Eh
Sum of electronic and thermal Free Energies -377.140735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3846 -0.0001 4.0986 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7280 -29.3698 -24.9550 -0.0004 0.8956 -0.0002

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