GENERAL INFO

Title: 000128941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1161.92712467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5568 -2.7107 -2.6624 6.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9635 -134.1322 -124.3311 -2.7977 16.1690 -7.4465

JOB |

Energies

Energy Value Units
SCF Done: -1161.92711584 Eh
Zero-point correction 0.317030 Eh
Thermal correction to Energy 0.339091 Eh
Thermal correction to Enthalpy 0.340035 Eh
Thermal correction to Gibbs Free Energy 0.259925 Eh
Sum of electronic and zero-point Energies -1161.610086 Eh
Sum of electronic and thermal Energies -1161.588025 Eh
Sum of electronic and thermal Enthalpies -1161.587080 Eh
Sum of electronic and thermal Free Energies -1161.667191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8252 2.4805 2.2873 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7224 -135.0364 -121.8435 2.4089 -14.4881 -6.6991

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