GENERAL INFO

Title: 000216351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14FN3O
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: -1146.50305946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7349 -0.0239 -0.0973 3.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8813 -123.4165 -152.7857 11.9395 0.2544 1.4568

JOB |

Energies

Energy Value Units
SCF Done: -1146.50307868 Eh
Zero-point correction 0.296612 Eh
Thermal correction to Energy 0.316500 Eh
Thermal correction to Enthalpy 0.317444 Eh
Thermal correction to Gibbs Free Energy 0.247884 Eh
Sum of electronic and zero-point Energies -1146.206466 Eh
Sum of electronic and thermal Energies -1146.186579 Eh
Sum of electronic and thermal Enthalpies -1146.185634 Eh
Sum of electronic and thermal Free Energies -1146.255195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7356 -0.0706 0.0094 3.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7398 -124.0034 -152.8556 13.0733 -0.0031 0.0369

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