GENERAL INFO

Title: 000214930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16F3N3O
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: -1194.97713702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7302 -0.4683 0.2404 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0156 -115.3373 -143.2619 0.8039 -0.3579 1.9301

JOB |

Energies

Energy Value Units
SCF Done: -1194.97713544 Eh
Zero-point correction 0.301422 Eh
Thermal correction to Energy 0.322259 Eh
Thermal correction to Enthalpy 0.323203 Eh
Thermal correction to Gibbs Free Energy 0.249653 Eh
Sum of electronic and zero-point Energies -1194.675713 Eh
Sum of electronic and thermal Energies -1194.654877 Eh
Sum of electronic and thermal Enthalpies -1194.653933 Eh
Sum of electronic and thermal Free Energies -1194.727483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7463 -0.2457 -0.0209 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0043 -115.2191 -143.3732 0.1177 0.1427 0.1147

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