GENERAL INFO

Title: 000286799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N8O2
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: -1441.78869689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3700 3.1143 0.4132 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4220 -165.3541 -178.8313 10.3202 23.1744 -8.3641

JOB |

Energies

Energy Value Units
SCF Done: -1441.78867106 Eh
Zero-point correction 0.484070 Eh
Thermal correction to Energy 0.515425 Eh
Thermal correction to Enthalpy 0.516369 Eh
Thermal correction to Gibbs Free Energy 0.418849 Eh
Sum of electronic and zero-point Energies -1441.304601 Eh
Sum of electronic and thermal Energies -1441.273247 Eh
Sum of electronic and thermal Enthalpies -1441.272302 Eh
Sum of electronic and thermal Free Energies -1441.369822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3840 3.0959 0.3651 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1339 -172.4198 -165.7177 21.5558 -1.8011 -4.6273

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