GENERAL INFO

Title: 000067899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -416.443837597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8672 1.3964 0.0047 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3810 -34.5654 -35.4927 1.0775 0.0053 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -416.443831491 Eh
Zero-point correction 0.078534 Eh
Thermal correction to Energy 0.084952 Eh
Thermal correction to Enthalpy 0.085896 Eh
Thermal correction to Gibbs Free Energy 0.048386 Eh
Sum of electronic and zero-point Energies -416.365298 Eh
Sum of electronic and thermal Energies -416.358880 Eh
Sum of electronic and thermal Enthalpies -416.357936 Eh
Sum of electronic and thermal Free Energies -416.395445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8431 1.4449 -0.0022 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4905 -34.5139 -35.4927 -1.0762 0.0008 -0.0021

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