GENERAL INFO

Title: 000009699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 1 N 1 O 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: -465.085889348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5006 4.1834 1.6705 6.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1857 -55.6438 -53.8100 5.3866 2.6411 -0.8501

JOB |

Energies

Energy Value Units
SCF Done: -465.085881911 Eh
Zero-point correction 0.176119 Eh
Thermal correction to Energy 0.187091 Eh
Thermal correction to Enthalpy 0.188036 Eh
Thermal correction to Gibbs Free Energy 0.138746 Eh
Sum of electronic and zero-point Energies -464.909763 Eh
Sum of electronic and thermal Energies -464.898790 Eh
Sum of electronic and thermal Enthalpies -464.897846 Eh
Sum of electronic and thermal Free Energies -464.947135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2881 4.3559 1.7846 6.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8055 -56.4260 -53.9132 5.7926 2.8337 -1.1591

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