GENERAL INFO

Title: 000063974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4 O 4
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: -1368.47484649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6878 1.4043 -2.0656 4.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7977 -178.6481 -167.0181 -18.8514 -6.9991 0.0826

JOB |

Energies

Energy Value Units
SCF Done: -1368.47480447 Eh
Zero-point correction 0.380353 Eh
Thermal correction to Energy 0.407773 Eh
Thermal correction to Enthalpy 0.408717 Eh
Thermal correction to Gibbs Free Energy 0.321051 Eh
Sum of electronic and zero-point Energies -1368.094452 Eh
Sum of electronic and thermal Energies -1368.067032 Eh
Sum of electronic and thermal Enthalpies -1368.066088 Eh
Sum of electronic and thermal Free Energies -1368.153753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7524 -0.1706 2.3937 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4651 -173.8915 -171.3823 21.8016 -1.8101 5.7897

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