GENERAL INFO

Title: 000059980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37429
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: -1115.04785912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7891 0.9053 -0.5744 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6246 -155.4319 -151.4492 -0.2412 4.0539 -0.8966

JOB |

Energies

Energy Value Units
SCF Done: -1115.04787719 Eh
Zero-point correction 0.491591 Eh
Thermal correction to Energy 0.518868 Eh
Thermal correction to Enthalpy 0.519812 Eh
Thermal correction to Gibbs Free Energy 0.429834 Eh
Sum of electronic and zero-point Energies -1114.556287 Eh
Sum of electronic and thermal Energies -1114.529009 Eh
Sum of electronic and thermal Enthalpies -1114.528065 Eh
Sum of electronic and thermal Free Energies -1114.618043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8021 -1.0581 -0.0938 1.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5893 -154.1959 -153.0106 -2.7188 -3.1269 2.4155

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