GENERAL INFO

Title: 000063778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 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: -976.090185521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0486 2.8676 -0.2397 5.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5801 -128.4716 -117.6363 -8.5994 -2.8276 -2.3753

JOB |

Energies

Energy Value Units
SCF Done: -976.090186225 Eh
Zero-point correction 0.254510 Eh
Thermal correction to Energy 0.272473 Eh
Thermal correction to Enthalpy 0.273418 Eh
Thermal correction to Gibbs Free Energy 0.207557 Eh
Sum of electronic and zero-point Energies -975.835676 Eh
Sum of electronic and thermal Energies -975.817713 Eh
Sum of electronic and thermal Enthalpies -975.816769 Eh
Sum of electronic and thermal Free Energies -975.882629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0761 2.7838 0.5045 5.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5632 -128.5619 -117.2917 9.3638 -2.1807 1.3705

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