GENERAL INFO

Title: 000254384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O4
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: -1301.94634516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 -3.6800 -0.0584 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3093 -171.5735 -172.4006 6.0128 -1.6464 -4.5972

JOB |

Energies

Energy Value Units
SCF Done: -1301.94638936 Eh
Zero-point correction 0.472298 Eh
Thermal correction to Energy 0.497903 Eh
Thermal correction to Enthalpy 0.498847 Eh
Thermal correction to Gibbs Free Energy 0.418521 Eh
Sum of electronic and zero-point Energies -1301.474091 Eh
Sum of electronic and thermal Energies -1301.448487 Eh
Sum of electronic and thermal Enthalpies -1301.447542 Eh
Sum of electronic and thermal Free Energies -1301.527868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6853 -3.7019 -0.1603 3.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5865 -170.4652 -172.6404 7.5951 -0.9650 -4.3025

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