GENERAL INFO

Title: 000269383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O8
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: -1561.96634299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6830 -1.5005 0.4991 9.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7987 -183.6834 -196.3119 1.7921 -0.9676 -10.1930

JOB |

Energies

Energy Value Units
SCF Done: -1561.96630941 Eh
Zero-point correction 0.431941 Eh
Thermal correction to Energy 0.462879 Eh
Thermal correction to Enthalpy 0.463824 Eh
Thermal correction to Gibbs Free Energy 0.364921 Eh
Sum of electronic and zero-point Energies -1561.534369 Eh
Sum of electronic and thermal Energies -1561.503430 Eh
Sum of electronic and thermal Enthalpies -1561.502486 Eh
Sum of electronic and thermal Free Energies -1561.601389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6701 1.6244 0.3238 9.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1193 -185.3327 -197.7597 7.4509 -3.6204 -8.4304

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