GENERAL INFO

Title: 000103209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 6
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: -1520.02633900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5145 -3.9547 0.7843 6.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4884 -204.5383 -187.9287 -14.2920 3.8342 2.5776

JOB |

Energies

Energy Value Units
SCF Done: -1520.02632522 Eh
Zero-point correction 0.412469 Eh
Thermal correction to Energy 0.443729 Eh
Thermal correction to Enthalpy 0.444674 Eh
Thermal correction to Gibbs Free Energy 0.341531 Eh
Sum of electronic and zero-point Energies -1519.613856 Eh
Sum of electronic and thermal Energies -1519.582596 Eh
Sum of electronic and thermal Enthalpies -1519.581652 Eh
Sum of electronic and thermal Free Energies -1519.684794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 -3.9370 0.1181 6.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5922 -204.3090 -187.4641 -13.6071 0.7239 -0.3095

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