GENERAL INFO

Title: 000063158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 3 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: -956.254157836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9903 0.1329 1.8069 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0055 -121.1264 -126.2667 12.6898 11.1806 2.0995

JOB |

Energies

Energy Value Units
SCF Done: -956.254161896 Eh
Zero-point correction 0.268169 Eh
Thermal correction to Energy 0.286307 Eh
Thermal correction to Enthalpy 0.287251 Eh
Thermal correction to Gibbs Free Energy 0.221820 Eh
Sum of electronic and zero-point Energies -955.985993 Eh
Sum of electronic and thermal Energies -955.967855 Eh
Sum of electronic and thermal Enthalpies -955.966911 Eh
Sum of electronic and thermal Free Energies -956.032341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0090 0.9464 -1.5096 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9101 -120.5166 -126.5985 -16.2025 4.5435 0.5348

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