GENERAL INFO

Title: 000130320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 F 3 N 3 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: -1272.50132068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6270 0.0416 3.5218 6.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1718 -131.1959 -147.5271 12.3055 -3.1108 1.2963

JOB |

Energies

Energy Value Units
SCF Done: -1272.50134225 Eh
Zero-point correction 0.348386 Eh
Thermal correction to Energy 0.373895 Eh
Thermal correction to Enthalpy 0.374839 Eh
Thermal correction to Gibbs Free Energy 0.290618 Eh
Sum of electronic and zero-point Energies -1272.152956 Eh
Sum of electronic and thermal Energies -1272.127447 Eh
Sum of electronic and thermal Enthalpies -1272.126503 Eh
Sum of electronic and thermal Free Energies -1272.210724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6907 0.7770 -3.3295 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1372 -132.4534 -146.4005 -12.2542 -5.7805 2.9138

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