GENERAL INFO

Title: 000208115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.09595650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3675 -0.3967 2.0864 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4425 -156.4756 -187.2797 0.5495 -23.0985 -8.4930

JOB |

Energies

Energy Value Units
SCF Done: -1377.09596771 Eh
Zero-point correction 0.470852 Eh
Thermal correction to Energy 0.500582 Eh
Thermal correction to Enthalpy 0.501526 Eh
Thermal correction to Gibbs Free Energy 0.406697 Eh
Sum of electronic and zero-point Energies -1376.625116 Eh
Sum of electronic and thermal Energies -1376.595386 Eh
Sum of electronic and thermal Enthalpies -1376.594442 Eh
Sum of electronic and thermal Free Energies -1376.689270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 0.2773 -2.2186 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4241 -158.4266 -187.9900 1.7395 21.4537 -9.9399

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