GENERAL INFO

Title: 000278677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O6
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: -1410.57863792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4593 -2.8743 1.5930 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1889 -140.8567 -168.2814 -16.5574 7.3830 -15.1199

JOB |

Energies

Energy Value Units
SCF Done: -1410.57856774 Eh
Zero-point correction 0.406235 Eh
Thermal correction to Energy 0.431237 Eh
Thermal correction to Enthalpy 0.432181 Eh
Thermal correction to Gibbs Free Energy 0.351724 Eh
Sum of electronic and zero-point Energies -1410.172333 Eh
Sum of electronic and thermal Energies -1410.147331 Eh
Sum of electronic and thermal Enthalpies -1410.146387 Eh
Sum of electronic and thermal Free Energies -1410.226844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 3.1565 -1.3665 3.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6684 -144.6600 -170.3352 26.2140 -7.8320 -12.0113

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