GENERAL INFO

Title: 000130817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 2
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: -1219.45317109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5769 -5.1915 1.2011 7.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5801 -168.8254 -169.3818 -8.8277 11.7113 9.0157

JOB |

Energies

Energy Value Units
SCF Done: -1219.45313115 Eh
Zero-point correction 0.396484 Eh
Thermal correction to Energy 0.421613 Eh
Thermal correction to Enthalpy 0.422557 Eh
Thermal correction to Gibbs Free Energy 0.340068 Eh
Sum of electronic and zero-point Energies -1219.056647 Eh
Sum of electronic and thermal Energies -1219.031519 Eh
Sum of electronic and thermal Enthalpies -1219.030574 Eh
Sum of electronic and thermal Free Energies -1219.113063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6044 -1.5393 5.0711 7.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8757 -170.6263 -169.1570 12.1175 -9.3608 9.1717

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