GENERAL INFO

Title: 000259832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10F3NO2
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: -738.586198478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1336 1.2581 2.0633 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1684 -65.9319 -71.3457 2.2125 -2.9799 -1.1162

JOB |

Energies

Energy Value Units
SCF Done: -738.586158452 Eh
Zero-point correction 0.164330 Eh
Thermal correction to Energy 0.177840 Eh
Thermal correction to Enthalpy 0.178785 Eh
Thermal correction to Gibbs Free Energy 0.122055 Eh
Sum of electronic and zero-point Energies -738.421829 Eh
Sum of electronic and thermal Energies -738.408318 Eh
Sum of electronic and thermal Enthalpies -738.407374 Eh
Sum of electronic and thermal Free Energies -738.464104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1272 0.7480 2.3065 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6048 -68.4063 -69.0264 4.1375 0.0547 -2.7947

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