GENERAL INFO

Title: 000292800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13FN2O
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: -939.027529265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2633 4.0367 0.1709 5.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9253 -105.1509 -129.3354 3.8290 0.1485 1.6418

JOB |

Energies

Energy Value Units
SCF Done: -939.027510143 Eh
Zero-point correction 0.258839 Eh
Thermal correction to Energy 0.275114 Eh
Thermal correction to Enthalpy 0.276059 Eh
Thermal correction to Gibbs Free Energy 0.213813 Eh
Sum of electronic and zero-point Energies -938.768671 Eh
Sum of electronic and thermal Energies -938.752396 Eh
Sum of electronic and thermal Enthalpies -938.751452 Eh
Sum of electronic and thermal Free Energies -938.813697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2783 -4.0281 -0.0179 5.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2114 -105.0078 -129.4410 3.2820 -0.0357 -0.0243

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