GENERAL INFO

Title: 000263411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O4
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: -1369.52604940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4982 1.2602 -1.5003 11.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7837 -188.5713 -167.9228 -0.7217 3.2574 -4.4920

JOB |

Energies

Energy Value Units
SCF Done: -1369.52601204 Eh
Zero-point correction 0.405029 Eh
Thermal correction to Energy 0.431081 Eh
Thermal correction to Enthalpy 0.432025 Eh
Thermal correction to Gibbs Free Energy 0.346707 Eh
Sum of electronic and zero-point Energies -1369.120984 Eh
Sum of electronic and thermal Energies -1369.094931 Eh
Sum of electronic and thermal Enthalpies -1369.093987 Eh
Sum of electronic and thermal Free Energies -1369.179305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5128 -1.1047 -1.5123 11.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0668 -189.3299 -167.1817 -0.4416 -2.8699 2.0395

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