GENERAL INFO

Title: 000250371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N6O2
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: -1326.39063549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 7.5760 -0.0313 7.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9393 -168.0025 -173.7192 0.0092 9.9679 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -1326.39061115 Eh
Zero-point correction 0.365734 Eh
Thermal correction to Energy 0.389480 Eh
Thermal correction to Enthalpy 0.390425 Eh
Thermal correction to Gibbs Free Energy 0.307358 Eh
Sum of electronic and zero-point Energies -1326.024878 Eh
Sum of electronic and thermal Energies -1326.001131 Eh
Sum of electronic and thermal Enthalpies -1326.000186 Eh
Sum of electronic and thermal Free Energies -1326.083253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 7.5755 0.0167 7.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6312 -166.9399 -172.0287 0.0049 9.2744 -0.0431

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