GENERAL INFO

Title: 000212871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34N2O2
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: -1117.14066107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5121 -1.9052 1.8537 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1309 -155.2177 -157.8877 -9.4811 12.4094 3.4114

JOB |

Energies

Energy Value Units
SCF Done: -1117.14064461 Eh
Zero-point correction 0.522333 Eh
Thermal correction to Energy 0.548962 Eh
Thermal correction to Enthalpy 0.549906 Eh
Thermal correction to Gibbs Free Energy 0.460908 Eh
Sum of electronic and zero-point Energies -1116.618311 Eh
Sum of electronic and thermal Energies -1116.591683 Eh
Sum of electronic and thermal Enthalpies -1116.590739 Eh
Sum of electronic and thermal Free Energies -1116.679737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 1.9327 -1.8322 3.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8898 -154.5317 -158.3522 9.2535 -12.8746 3.2037

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