GENERAL INFO

Title: 000107407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 5
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: -1335.39913688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 0.5719 0.9824 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2957 -171.7289 -169.1147 -16.6668 -27.6640 3.0483

JOB |

Energies

Energy Value Units
SCF Done: -1335.39913961 Eh
Zero-point correction 0.394852 Eh
Thermal correction to Energy 0.423464 Eh
Thermal correction to Enthalpy 0.424408 Eh
Thermal correction to Gibbs Free Energy 0.329720 Eh
Sum of electronic and zero-point Energies -1335.004288 Eh
Sum of electronic and thermal Energies -1334.975676 Eh
Sum of electronic and thermal Enthalpies -1334.974732 Eh
Sum of electronic and thermal Free Energies -1335.069420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.1318 -0.0115 1.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9724 -167.4102 -173.7185 32.1702 -0.1409 -0.0112

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