GENERAL INFO

Title: 000071442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 O 1
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: -1131.78962848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1803 -2.7147 0.9849 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2775 -150.7020 -158.6940 -3.2883 -1.7120 3.2907

JOB |

Energies

Energy Value Units
SCF Done: -1131.78956796 Eh
Zero-point correction 0.475454 Eh
Thermal correction to Energy 0.500073 Eh
Thermal correction to Enthalpy 0.501018 Eh
Thermal correction to Gibbs Free Energy 0.418970 Eh
Sum of electronic and zero-point Energies -1131.314114 Eh
Sum of electronic and thermal Energies -1131.289495 Eh
Sum of electronic and thermal Enthalpies -1131.288550 Eh
Sum of electronic and thermal Free Energies -1131.370598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2588 -2.6981 -0.8435 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3340 -151.5030 -158.2901 3.4280 -1.7962 -3.5849

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