GENERAL INFO

Title: 000059668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1117.16478143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 -2.5429 -2.9224 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8124 -154.9344 -158.6797 3.5098 -1.4142 -0.9509

JOB |

Energies

Energy Value Units
SCF Done: -1117.16477510 Eh
Zero-point correction 0.518396 Eh
Thermal correction to Energy 0.547970 Eh
Thermal correction to Enthalpy 0.548914 Eh
Thermal correction to Gibbs Free Energy 0.452248 Eh
Sum of electronic and zero-point Energies -1116.646379 Eh
Sum of electronic and thermal Energies -1116.616805 Eh
Sum of electronic and thermal Enthalpies -1116.615861 Eh
Sum of electronic and thermal Free Energies -1116.712528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -2.5715 2.9096 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7703 -154.9623 -158.7752 -3.3748 -1.6704 1.0752

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