GENERAL INFO

Title: 000009998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 F 1
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: -218.101206673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3775 -1.8209 -0.6619 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4352 -24.9245 -24.3721 -2.2460 -0.9648 -0.0531

JOB |

Energies

Energy Value Units
SCF Done: -218.101210886 Eh
Zero-point correction 0.094711 Eh
Thermal correction to Energy 0.099838 Eh
Thermal correction to Enthalpy 0.100782 Eh
Thermal correction to Gibbs Free Energy 0.067051 Eh
Sum of electronic and zero-point Energies -218.006500 Eh
Sum of electronic and thermal Energies -218.001373 Eh
Sum of electronic and thermal Enthalpies -218.000429 Eh
Sum of electronic and thermal Free Energies -218.034160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3475 1.8639 0.6016 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3631 -24.9854 -24.3223 2.2994 0.8492 0.0065

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