GENERAL INFO

Title: 000059992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37415
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: -1115.04777709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7291 -0.1111 -0.9877 1.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7277 -153.1508 -154.1532 4.6518 1.6328 2.8405

JOB |

Energies

Energy Value Units
SCF Done: -1115.04770343 Eh
Zero-point correction 0.491499 Eh
Thermal correction to Energy 0.518800 Eh
Thermal correction to Enthalpy 0.519744 Eh
Thermal correction to Gibbs Free Energy 0.429473 Eh
Sum of electronic and zero-point Energies -1114.556204 Eh
Sum of electronic and thermal Energies -1114.528903 Eh
Sum of electronic and thermal Enthalpies -1114.527959 Eh
Sum of electronic and thermal Free Energies -1114.618231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 -0.9449 0.2979 1.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0649 -155.3557 -151.5673 0.1569 -6.3154 -2.3636

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