GENERAL INFO

Title: 000219565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128791
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: -1236.81050782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2215 2.4404 -2.1592 8.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4781 -194.3146 -148.5895 -24.3542 5.7434 10.6678

JOB |

Energies

Energy Value Units
SCF Done: -1236.81049399 Eh
Zero-point correction 0.341682 Eh
Thermal correction to Energy 0.364301 Eh
Thermal correction to Enthalpy 0.365245 Eh
Thermal correction to Gibbs Free Energy 0.286553 Eh
Sum of electronic and zero-point Energies -1236.468812 Eh
Sum of electronic and thermal Energies -1236.446193 Eh
Sum of electronic and thermal Enthalpies -1236.445249 Eh
Sum of electronic and thermal Free Energies -1236.523941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1572 -2.5965 2.2194 8.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0398 -195.1113 -148.3740 23.1004 -5.0289 10.3291

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