GENERAL INFO

Title: 000028464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1116.94907899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6369 4.5601 -0.2809 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8254 -159.0681 -161.7065 7.7978 0.1927 2.5354

JOB |

Energies

Energy Value Units
SCF Done: -1116.94905517 Eh
Zero-point correction 0.502835 Eh
Thermal correction to Energy 0.531445 Eh
Thermal correction to Enthalpy 0.532389 Eh
Thermal correction to Gibbs Free Energy 0.440346 Eh
Sum of electronic and zero-point Energies -1116.446220 Eh
Sum of electronic and thermal Energies -1116.417610 Eh
Sum of electronic and thermal Enthalpies -1116.416666 Eh
Sum of electronic and thermal Free Energies -1116.508709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2166 4.7799 -0.2470 5.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8772 -161.4781 -161.5487 7.1177 1.0022 2.9718

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