GENERAL INFO

Title: 000003386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1086.79442012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0074 0.0496 -0.1341 5.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6640 -119.7546 -117.4342 -2.5863 0.3137 -5.4157

JOB |

Energies

Energy Value Units
SCF Done: -1086.79442528 Eh
Zero-point correction 0.312816 Eh
Thermal correction to Energy 0.334031 Eh
Thermal correction to Enthalpy 0.334975 Eh
Thermal correction to Gibbs Free Energy 0.258286 Eh
Sum of electronic and zero-point Energies -1086.481610 Eh
Sum of electronic and thermal Energies -1086.460395 Eh
Sum of electronic and thermal Enthalpies -1086.459450 Eh
Sum of electronic and thermal Free Energies -1086.536139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9660 0.5410 0.3533 5.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8951 -117.3016 -119.7894 -1.9163 -0.8345 -5.4111

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