GENERAL INFO

Title: 000072817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1006.17190884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3590 3.8495 0.3280 9.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7367 -124.6770 -112.6108 -1.4890 -0.3505 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -1006.17193338 Eh
Zero-point correction 0.226554 Eh
Thermal correction to Energy 0.244479 Eh
Thermal correction to Enthalpy 0.245423 Eh
Thermal correction to Gibbs Free Energy 0.180605 Eh
Sum of electronic and zero-point Energies -1005.945379 Eh
Sum of electronic and thermal Energies -1005.927454 Eh
Sum of electronic and thermal Enthalpies -1005.926510 Eh
Sum of electronic and thermal Free Energies -1005.991328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2605 -4.0699 0.0132 9.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1886 -125.3982 -112.5074 -1.3382 -0.0188 0.0652

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