GENERAL INFO

Title: 000292799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191104
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: -939.030079071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 2.1634 -0.0026 2.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8091 -114.0058 -129.4465 -2.1011 -0.1126 -0.0882

JOB |

Energies

Energy Value Units
SCF Done: -939.030078836 Eh
Zero-point correction 0.259330 Eh
Thermal correction to Energy 0.276379 Eh
Thermal correction to Enthalpy 0.277323 Eh
Thermal correction to Gibbs Free Energy 0.212005 Eh
Sum of electronic and zero-point Energies -938.770749 Eh
Sum of electronic and thermal Energies -938.753700 Eh
Sum of electronic and thermal Enthalpies -938.752756 Eh
Sum of electronic and thermal Free Energies -938.818074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 2.1622 0.0012 2.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7537 -114.0905 -129.4472 2.1710 -0.0096 0.0086

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