GENERAL INFO

Title: 000009649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1300.68431694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8065 3.8955 0.0204 4.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9347 -192.7522 -159.9522 -2.2645 2.4722 -3.2808

JOB |

Energies

Energy Value Units
SCF Done: -1300.68428527 Eh
Zero-point correction 0.451685 Eh
Thermal correction to Energy 0.475515 Eh
Thermal correction to Enthalpy 0.476459 Eh
Thermal correction to Gibbs Free Energy 0.400550 Eh
Sum of electronic and zero-point Energies -1300.232601 Eh
Sum of electronic and thermal Energies -1300.208770 Eh
Sum of electronic and thermal Enthalpies -1300.207826 Eh
Sum of electronic and thermal Free Energies -1300.283735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -3.9201 -0.0483 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7788 -192.9449 -159.8861 -1.6023 -2.4757 2.7904

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