GENERAL INFO

Title: 000229288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O2
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: -1038.68945629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 0.5464 -1.7930 2.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3561 -149.7642 -146.0006 -2.2719 4.1868 9.9777

JOB |

Energies

Energy Value Units
SCF Done: -1038.68946786 Eh
Zero-point correction 0.467329 Eh
Thermal correction to Energy 0.491146 Eh
Thermal correction to Enthalpy 0.492091 Eh
Thermal correction to Gibbs Free Energy 0.410999 Eh
Sum of electronic and zero-point Energies -1038.222139 Eh
Sum of electronic and thermal Energies -1038.198321 Eh
Sum of electronic and thermal Enthalpies -1038.197377 Eh
Sum of electronic and thermal Free Energies -1038.278469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 -0.5333 1.7894 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9462 -149.3613 -146.4322 2.0532 -3.7298 10.0829

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