GENERAL INFO

Title: 000216220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15FN4O
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: -1087.55866104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6073 0.4526 2.0748 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4593 -176.3056 -123.4730 8.6010 0.6204 7.7047

JOB |

Energies

Energy Value Units
SCF Done: -1087.55870618 Eh
Zero-point correction 0.294037 Eh
Thermal correction to Energy 0.314902 Eh
Thermal correction to Enthalpy 0.315846 Eh
Thermal correction to Gibbs Free Energy 0.240895 Eh
Sum of electronic and zero-point Energies -1087.264669 Eh
Sum of electronic and thermal Energies -1087.243804 Eh
Sum of electronic and thermal Enthalpies -1087.242860 Eh
Sum of electronic and thermal Free Energies -1087.317811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6333 -0.0073 2.0916 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0702 -176.5197 -122.5305 8.8302 1.8334 -0.6682

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