GENERAL INFO

Title: 000136202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 1 O 2
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: -930.077456335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3021 -0.0391 -0.2816 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5834 -95.8209 -101.4197 -14.0963 -0.6393 0.3208

JOB |

Energies

Energy Value Units
SCF Done: -930.077471148 Eh
Zero-point correction 0.215286 Eh
Thermal correction to Energy 0.231249 Eh
Thermal correction to Enthalpy 0.232193 Eh
Thermal correction to Gibbs Free Energy 0.170855 Eh
Sum of electronic and zero-point Energies -929.862185 Eh
Sum of electronic and thermal Energies -929.846222 Eh
Sum of electronic and thermal Enthalpies -929.845278 Eh
Sum of electronic and thermal Free Energies -929.906616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3112 -0.0283 0.0483 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5975 -95.8427 -101.5168 13.7218 -1.0615 0.1092

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