GENERAL INFO

Title: 000249999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N6
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: -1177.18952600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2721 3.3593 0.0002 3.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6868 -134.3806 -175.9135 -1.1410 -0.0001 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1177.18953105 Eh
Zero-point correction 0.374576 Eh
Thermal correction to Energy 0.398939 Eh
Thermal correction to Enthalpy 0.399884 Eh
Thermal correction to Gibbs Free Energy 0.315764 Eh
Sum of electronic and zero-point Energies -1176.814955 Eh
Sum of electronic and thermal Energies -1176.790592 Eh
Sum of electronic and thermal Enthalpies -1176.789647 Eh
Sum of electronic and thermal Free Energies -1176.873767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 3.3682 0.0002 3.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5915 -134.5493 -175.9129 -0.9124 -0.0002 0.0029

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