GENERAL INFO

Title: 000103207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109337
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: -1520.03862725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1366 -0.9485 -0.3914 2.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3888 -185.7215 -183.6919 11.9224 0.6441 -6.3727

JOB |

Energies

Energy Value Units
SCF Done: -1520.03856725 Eh
Zero-point correction 0.413434 Eh
Thermal correction to Energy 0.444342 Eh
Thermal correction to Enthalpy 0.445286 Eh
Thermal correction to Gibbs Free Energy 0.348441 Eh
Sum of electronic and zero-point Energies -1519.625133 Eh
Sum of electronic and thermal Energies -1519.594226 Eh
Sum of electronic and thermal Enthalpies -1519.593282 Eh
Sum of electronic and thermal Free Energies -1519.690127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2250 0.5063 0.6456 2.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1104 -179.5455 -193.1022 3.6941 3.5527 2.2054

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