GENERAL INFO

Title: 000253584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO3
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: -1169.11449654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7172 0.5063 -5.0251 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4152 -137.8847 -153.6103 -2.5742 -15.2851 1.9435

JOB |

Energies

Energy Value Units
SCF Done: -1169.11443763 Eh
Zero-point correction 0.400689 Eh
Thermal correction to Energy 0.426603 Eh
Thermal correction to Enthalpy 0.427547 Eh
Thermal correction to Gibbs Free Energy 0.340698 Eh
Sum of electronic and zero-point Energies -1168.713748 Eh
Sum of electronic and thermal Energies -1168.687834 Eh
Sum of electronic and thermal Enthalpies -1168.686890 Eh
Sum of electronic and thermal Free Energies -1168.773740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7465 0.6718 -4.9782 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5278 -137.0523 -154.4048 -0.6215 13.7662 -5.3840

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