GENERAL INFO

Title: 000219563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O3
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: -1236.81659986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2953 5.6711 -0.9830 10.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3514 -172.5747 -150.5520 -42.8742 14.7993 9.0877

JOB |

Energies

Energy Value Units
SCF Done: -1236.81656805 Eh
Zero-point correction 0.342131 Eh
Thermal correction to Energy 0.364737 Eh
Thermal correction to Enthalpy 0.365681 Eh
Thermal correction to Gibbs Free Energy 0.287143 Eh
Sum of electronic and zero-point Energies -1236.474438 Eh
Sum of electronic and thermal Energies -1236.451831 Eh
Sum of electronic and thermal Enthalpies -1236.450887 Eh
Sum of electronic and thermal Free Energies -1236.529425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9049 0.3691 0.6759 10.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9955 -135.1431 -147.3971 -14.1901 -3.2402 0.1770

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