GENERAL INFO

Title: 000230331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O6
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: -1411.81740687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 0.9084 3.5915 3.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2807 -147.1401 -173.5657 5.8961 12.2411 -7.6684

JOB |

Energies

Energy Value Units
SCF Done: -1411.81742359 Eh
Zero-point correction 0.425612 Eh
Thermal correction to Energy 0.454845 Eh
Thermal correction to Enthalpy 0.455789 Eh
Thermal correction to Gibbs Free Energy 0.361692 Eh
Sum of electronic and zero-point Energies -1411.391812 Eh
Sum of electronic and thermal Energies -1411.362579 Eh
Sum of electronic and thermal Enthalpies -1411.361635 Eh
Sum of electronic and thermal Free Energies -1411.455732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 -0.2721 3.6860 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4111 -146.2115 -178.9095 5.8512 13.1383 -0.5013

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