GENERAL INFO

Title: 000020067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15317
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: -1519.95998828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3031 1.6222 2.0909 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1864 -185.9299 -189.0372 4.9939 -19.0145 -17.9269

JOB |

Energies

Energy Value Units
SCF Done: -1519.96003178 Eh
Zero-point correction 0.413676 Eh
Thermal correction to Energy 0.443217 Eh
Thermal correction to Enthalpy 0.444161 Eh
Thermal correction to Gibbs Free Energy 0.352058 Eh
Sum of electronic and zero-point Energies -1519.546356 Eh
Sum of electronic and thermal Energies -1519.516815 Eh
Sum of electronic and thermal Enthalpies -1519.515870 Eh
Sum of electronic and thermal Free Energies -1519.607974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0753 1.3112 -2.5055 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7863 -176.4268 -197.8746 -12.1984 -13.7244 16.2958

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