GENERAL INFO

Title: 000169946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 N 2 O 2
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: -1191.78860082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.7817 0.0003 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0983 -164.3978 -164.0091 -0.0054 9.8892 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1191.78861378 Eh
Zero-point correction 0.497909 Eh
Thermal correction to Energy 0.530363 Eh
Thermal correction to Enthalpy 0.531307 Eh
Thermal correction to Gibbs Free Energy 0.431563 Eh
Sum of electronic and zero-point Energies -1191.290705 Eh
Sum of electronic and thermal Energies -1191.258251 Eh
Sum of electronic and thermal Enthalpies -1191.257306 Eh
Sum of electronic and thermal Free Energies -1191.357051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.7817 0.0007 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9267 -164.1698 -164.1806 -0.0039 -10.1537 0.0006

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