GENERAL INFO

Title: 000297668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N4O4
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: -1367.09906118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9863 1.1131 2.1095 10.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5166 -179.9733 -167.0746 6.1902 12.0149 2.5315

JOB |

Energies

Energy Value Units
SCF Done: -1367.09900886 Eh
Zero-point correction 0.358973 Eh
Thermal correction to Energy 0.384420 Eh
Thermal correction to Enthalpy 0.385364 Eh
Thermal correction to Gibbs Free Energy 0.298537 Eh
Sum of electronic and zero-point Energies -1366.740036 Eh
Sum of electronic and thermal Energies -1366.714589 Eh
Sum of electronic and thermal Enthalpies -1366.713644 Eh
Sum of electronic and thermal Free Energies -1366.800471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0446 1.3199 -1.6629 10.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0771 -178.3280 -167.8016 -7.2911 9.0977 -5.1006

Report data Creative Commons License
This HTML file Creative Commons License