GENERAL INFO

Title: 000012940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3
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: -1115.10678972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 0.6976 -1.7952 1.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8479 -151.9243 -154.9890 1.0731 0.8935 9.0157

JOB |

Energies

Energy Value Units
SCF Done: -1115.10673482 Eh
Zero-point correction 0.495938 Eh
Thermal correction to Energy 0.520893 Eh
Thermal correction to Enthalpy 0.521837 Eh
Thermal correction to Gibbs Free Energy 0.440406 Eh
Sum of electronic and zero-point Energies -1114.610797 Eh
Sum of electronic and thermal Energies -1114.585842 Eh
Sum of electronic and thermal Enthalpies -1114.584898 Eh
Sum of electronic and thermal Free Energies -1114.666329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 -0.6318 1.8223 1.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7865 -151.2757 -155.6972 -1.0553 -1.1624 8.8159

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