GENERAL INFO

Title: 000213316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N6
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: -1178.45471865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0331 3.7290 -0.7651 8.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1278 -146.2424 -154.8454 12.8991 1.2868 -3.0425

JOB |

Energies

Energy Value Units
SCF Done: -1178.45470511 Eh
Zero-point correction 0.403124 Eh
Thermal correction to Energy 0.425834 Eh
Thermal correction to Enthalpy 0.426778 Eh
Thermal correction to Gibbs Free Energy 0.347360 Eh
Sum of electronic and zero-point Energies -1178.051581 Eh
Sum of electronic and thermal Energies -1178.028871 Eh
Sum of electronic and thermal Enthalpies -1178.027927 Eh
Sum of electronic and thermal Free Energies -1178.107346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8903 4.0908 -0.1518 8.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0414 -146.6918 -155.6010 15.6876 3.5625 -1.8915

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