GENERAL INFO

Title: 000063777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 1
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: -900.963997235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 2.9675 0.3193 4.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0295 -123.5292 -109.0857 -6.1699 0.7186 -2.0746

JOB |

Energies

Energy Value Units
SCF Done: -900.963946920 Eh
Zero-point correction 0.250084 Eh
Thermal correction to Energy 0.267275 Eh
Thermal correction to Enthalpy 0.268220 Eh
Thermal correction to Gibbs Free Energy 0.203220 Eh
Sum of electronic and zero-point Energies -900.713863 Eh
Sum of electronic and thermal Energies -900.696672 Eh
Sum of electronic and thermal Enthalpies -900.695727 Eh
Sum of electronic and thermal Free Energies -900.760727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7531 2.8664 -0.6339 4.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4385 -122.7012 -109.7720 6.5753 -0.2077 3.6949

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