GENERAL INFO

Title: 000254730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O2
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: -1219.38813326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 2.9644 0.0034 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3501 -135.0545 -164.5206 0.0254 -3.5347 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1219.38822456 Eh
Zero-point correction 0.393099 Eh
Thermal correction to Energy 0.417697 Eh
Thermal correction to Enthalpy 0.418642 Eh
Thermal correction to Gibbs Free Energy 0.337075 Eh
Sum of electronic and zero-point Energies -1218.995126 Eh
Sum of electronic and thermal Energies -1218.970527 Eh
Sum of electronic and thermal Enthalpies -1218.969583 Eh
Sum of electronic and thermal Free Energies -1219.051150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -2.9642 0.0043 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8506 -134.9401 -164.0169 0.0195 4.2265 -0.0063

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