GENERAL INFO

Title: 000171684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107956
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: -1115.03715016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7142 3.3016 0.8060 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7228 -152.4334 -155.0208 -10.9873 -3.3991 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -1115.03705434 Eh
Zero-point correction 0.491193 Eh
Thermal correction to Energy 0.518099 Eh
Thermal correction to Enthalpy 0.519043 Eh
Thermal correction to Gibbs Free Energy 0.427826 Eh
Sum of electronic and zero-point Energies -1114.545861 Eh
Sum of electronic and thermal Energies -1114.518955 Eh
Sum of electronic and thermal Enthalpies -1114.518011 Eh
Sum of electronic and thermal Free Energies -1114.609228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1042 -2.9059 0.9164 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7915 -150.7857 -155.0412 -13.9462 4.3410 -0.2849

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