GENERAL INFO

Title: 000271968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N4O
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: -1141.87322951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9112 -0.8372 0.9059 4.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1603 -134.9122 -157.6627 30.1761 -19.6309 -15.7513

JOB |

Energies

Energy Value Units
SCF Done: -1141.87320908 Eh
Zero-point correction 0.348629 Eh
Thermal correction to Energy 0.369585 Eh
Thermal correction to Enthalpy 0.370529 Eh
Thermal correction to Gibbs Free Energy 0.297485 Eh
Sum of electronic and zero-point Energies -1141.524580 Eh
Sum of electronic and thermal Energies -1141.503625 Eh
Sum of electronic and thermal Enthalpies -1141.502680 Eh
Sum of electronic and thermal Free Energies -1141.575724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0079 0.7035 0.5154 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5171 -134.9577 -165.5775 38.6721 5.5163 1.6456

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