GENERAL INFO

Title: 000231691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O2
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: -1041.04985271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5022 -0.3981 -1.3953 1.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2110 -143.1926 -152.8546 1.7241 5.3960 -2.7880

JOB |

Energies

Energy Value Units
SCF Done: -1041.04977543 Eh
Zero-point correction 0.505789 Eh
Thermal correction to Energy 0.533849 Eh
Thermal correction to Enthalpy 0.534793 Eh
Thermal correction to Gibbs Free Energy 0.443957 Eh
Sum of electronic and zero-point Energies -1040.543987 Eh
Sum of electronic and thermal Energies -1040.515927 Eh
Sum of electronic and thermal Enthalpies -1040.514982 Eh
Sum of electronic and thermal Free Energies -1040.605818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6420 -0.2817 -1.3654 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5799 -142.6811 -151.9788 1.6805 7.0246 -1.5814

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