GENERAL INFO

Title: 000072313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 4
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: -1262.69775690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 -0.0673 -2.9760 2.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1453 -141.0620 -167.2364 21.1760 8.9516 -5.7937

JOB |

Energies

Energy Value Units
SCF Done: -1262.69779808 Eh
Zero-point correction 0.443235 Eh
Thermal correction to Energy 0.468664 Eh
Thermal correction to Enthalpy 0.469608 Eh
Thermal correction to Gibbs Free Energy 0.388041 Eh
Sum of electronic and zero-point Energies -1262.254563 Eh
Sum of electronic and thermal Energies -1262.229134 Eh
Sum of electronic and thermal Enthalpies -1262.228190 Eh
Sum of electronic and thermal Free Energies -1262.309757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0855 0.0404 -2.9763 2.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6778 -142.1650 -167.7630 22.5194 9.2332 -5.0948

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