GENERAL INFO

Title: 000289573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O3
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: -1227.91466669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6110 -6.5088 0.9153 7.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4272 -175.6890 -155.6788 10.6760 -8.5237 6.9004

JOB |

Energies

Energy Value Units
SCF Done: -1227.91469996 Eh
Zero-point correction 0.481920 Eh
Thermal correction to Energy 0.509500 Eh
Thermal correction to Enthalpy 0.510444 Eh
Thermal correction to Gibbs Free Energy 0.424441 Eh
Sum of electronic and zero-point Energies -1227.432780 Eh
Sum of electronic and thermal Energies -1227.405200 Eh
Sum of electronic and thermal Enthalpies -1227.404256 Eh
Sum of electronic and thermal Free Energies -1227.490259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 -6.6215 0.6893 7.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5373 -175.8130 -154.7728 10.2483 -7.2961 5.4744

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