GENERAL INFO

Title: 000137022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -295.413198095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 -0.0026 1.8341 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4351 -35.5878 -36.2459 -0.0018 2.7244 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -295.413197811 Eh
Zero-point correction 0.130438 Eh
Thermal correction to Energy 0.135569 Eh
Thermal correction to Enthalpy 0.136513 Eh
Thermal correction to Gibbs Free Energy 0.101752 Eh
Sum of electronic and zero-point Energies -295.282760 Eh
Sum of electronic and thermal Energies -295.277629 Eh
Sum of electronic and thermal Enthalpies -295.276685 Eh
Sum of electronic and thermal Free Energies -295.311446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5239 0.0028 1.8363 2.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3963 -35.5878 -36.2158 -0.0017 -2.6946 0.0004

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