GENERAL INFO

Title: 000009733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8138
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: -465.107206383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4520 -1.7338 -0.0436 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0673 -63.4593 -53.4313 -0.3658 -0.9794 -1.3362

JOB |

Energies

Energy Value Units
SCF Done: -465.107197856 Eh
Zero-point correction 0.176726 Eh
Thermal correction to Energy 0.187580 Eh
Thermal correction to Enthalpy 0.188524 Eh
Thermal correction to Gibbs Free Energy 0.138873 Eh
Sum of electronic and zero-point Energies -464.930472 Eh
Sum of electronic and thermal Energies -464.919618 Eh
Sum of electronic and thermal Enthalpies -464.918673 Eh
Sum of electronic and thermal Free Energies -464.968325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1912 1.8306 0.5866 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7550 -64.1955 -53.3124 0.5154 1.0900 -1.5944

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