GENERAL INFO

Title: 000040294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25736
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: -1115.02405209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3301 -4.2345 2.1940 4.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1392 -150.9721 -155.6521 4.1573 3.6904 1.8782

JOB |

Energies

Energy Value Units
SCF Done: -1115.02391881 Eh
Zero-point correction 0.491387 Eh
Thermal correction to Energy 0.517677 Eh
Thermal correction to Enthalpy 0.518621 Eh
Thermal correction to Gibbs Free Energy 0.429880 Eh
Sum of electronic and zero-point Energies -1114.532532 Eh
Sum of electronic and thermal Energies -1114.506242 Eh
Sum of electronic and thermal Enthalpies -1114.505298 Eh
Sum of electronic and thermal Free Energies -1114.594039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -4.4811 1.6521 4.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8558 -152.4300 -154.9470 3.2611 3.9102 1.9949

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