GENERAL INFO

Title: 000131567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -862.879511756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2065 0.7045 0.0089 5.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7837 -98.6548 -115.3811 -3.1129 0.0636 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -862.879509645 Eh
Zero-point correction 0.245464 Eh
Thermal correction to Energy 0.261782 Eh
Thermal correction to Enthalpy 0.262726 Eh
Thermal correction to Gibbs Free Energy 0.200730 Eh
Sum of electronic and zero-point Energies -862.634046 Eh
Sum of electronic and thermal Energies -862.617728 Eh
Sum of electronic and thermal Enthalpies -862.616783 Eh
Sum of electronic and thermal Free Energies -862.678780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1992 0.7570 -0.0089 5.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7363 -98.6820 -115.3813 2.9969 0.0632 -0.0043

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