GENERAL INFO

Title: 000213820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FN2O
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: -900.916747038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5762 1.0138 0.2731 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9008 -120.3897 -111.1280 -0.2623 2.8402 4.7261

JOB |

Energies

Energy Value Units
SCF Done: -900.916735192 Eh
Zero-point correction 0.252219 Eh
Thermal correction to Energy 0.268221 Eh
Thermal correction to Enthalpy 0.269166 Eh
Thermal correction to Gibbs Free Energy 0.207899 Eh
Sum of electronic and zero-point Energies -900.664516 Eh
Sum of electronic and thermal Energies -900.648514 Eh
Sum of electronic and thermal Enthalpies -900.647570 Eh
Sum of electronic and thermal Free Energies -900.708836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7440 0.6761 0.2978 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3114 -120.5503 -110.6371 2.0413 2.0778 4.6846

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