GENERAL INFO

Title: 000209213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 1
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: -1018.78399715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9124 -1.3996 1.0843 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8763 -145.0720 -145.4296 2.0031 -6.0842 -4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1018.78394628 Eh
Zero-point correction 0.474083 Eh
Thermal correction to Energy 0.500849 Eh
Thermal correction to Enthalpy 0.501793 Eh
Thermal correction to Gibbs Free Energy 0.410463 Eh
Sum of electronic and zero-point Energies -1018.309864 Eh
Sum of electronic and thermal Energies -1018.283098 Eh
Sum of electronic and thermal Enthalpies -1018.282153 Eh
Sum of electronic and thermal Free Energies -1018.373483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2141 -0.4205 -0.7096 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9140 -139.3783 -147.3956 -1.3599 1.6911 4.5803

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