GENERAL INFO

Title: 000207925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 3 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: -663.399608436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6962 -0.9145 0.4613 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7551 -67.2776 -64.5705 0.5711 3.6086 -1.2541

JOB |

Energies

Energy Value Units
SCF Done: -663.399526650 Eh
Zero-point correction 0.160096 Eh
Thermal correction to Energy 0.170652 Eh
Thermal correction to Enthalpy 0.171596 Eh
Thermal correction to Gibbs Free Energy 0.124231 Eh
Sum of electronic and zero-point Energies -663.239431 Eh
Sum of electronic and thermal Energies -663.228875 Eh
Sum of electronic and thermal Enthalpies -663.227931 Eh
Sum of electronic and thermal Free Energies -663.275296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6482 1.1279 0.3595 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2337 -66.4019 -65.1562 -0.3326 -3.4039 1.8680

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