GENERAL INFO

Title: 000196398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1338.81355764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 0.8358 0.5984 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7875 -159.1758 -181.8686 -3.1714 -14.0201 -3.0602

JOB |

Energies

Energy Value Units
SCF Done: -1338.81361218 Eh
Zero-point correction 0.453066 Eh
Thermal correction to Energy 0.479922 Eh
Thermal correction to Enthalpy 0.480866 Eh
Thermal correction to Gibbs Free Energy 0.394711 Eh
Sum of electronic and zero-point Energies -1338.360546 Eh
Sum of electronic and thermal Energies -1338.333691 Eh
Sum of electronic and thermal Enthalpies -1338.332746 Eh
Sum of electronic and thermal Free Energies -1338.418901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2722 0.9257 -0.6015 1.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9857 -159.8170 -182.2418 4.1680 -13.4997 4.5495

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