GENERAL INFO

Title: 000006373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -337.921248368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0013 -2.1463 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1840 -23.1872 -18.3666 -0.0021 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -337.921251414 Eh
Zero-point correction 0.023182 Eh
Thermal correction to Energy 0.026867 Eh
Thermal correction to Enthalpy 0.027811 Eh
Thermal correction to Gibbs Free Energy -0.003180 Eh
Sum of electronic and zero-point Energies -337.898070 Eh
Sum of electronic and thermal Energies -337.894384 Eh
Sum of electronic and thermal Enthalpies -337.893440 Eh
Sum of electronic and thermal Free Energies -337.924432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0027 2.1463 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1881 -23.1831 -18.3895 0.0000 0.0000 0.0006

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