GENERAL INFO

Title: 000273510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4
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: -1069.00512045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6017 2.7051 -5.3260 6.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5015 -133.1059 -171.3743 0.6243 17.4823 -12.7969

JOB |

Energies

Energy Value Units
SCF Done: -1069.00504852 Eh
Zero-point correction 0.387521 Eh
Thermal correction to Energy 0.410364 Eh
Thermal correction to Enthalpy 0.411309 Eh
Thermal correction to Gibbs Free Energy 0.332716 Eh
Sum of electronic and zero-point Energies -1068.617527 Eh
Sum of electronic and thermal Energies -1068.594684 Eh
Sum of electronic and thermal Enthalpies -1068.593740 Eh
Sum of electronic and thermal Free Energies -1068.672332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3813 -3.0443 -5.1605 6.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1763 -132.2946 -173.0964 0.4244 -16.3469 11.5997

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