GENERAL INFO

Title: 000092699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 N 2 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: -1080.09019142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8926 0.2178 0.0494 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6796 -155.4090 -164.6608 15.8996 -0.2458 0.4047

JOB |

Energies

Energy Value Units
SCF Done: -1080.09013228 Eh
Zero-point correction 0.520053 Eh
Thermal correction to Energy 0.547833 Eh
Thermal correction to Enthalpy 0.548778 Eh
Thermal correction to Gibbs Free Energy 0.453845 Eh
Sum of electronic and zero-point Energies -1079.570079 Eh
Sum of electronic and thermal Energies -1079.542299 Eh
Sum of electronic and thermal Enthalpies -1079.541355 Eh
Sum of electronic and thermal Free Energies -1079.636288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8914 -0.2272 -0.0867 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4125 -155.6150 -164.5715 -15.9081 -0.6647 0.9290

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