GENERAL INFO

Title: 000053752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 2
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: -1039.87654789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4625 1.0321 -0.6247 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3873 -136.2348 -149.2829 -8.1651 13.0265 -0.4618

JOB |

Energies

Energy Value Units
SCF Done: -1039.87646302 Eh
Zero-point correction 0.484144 Eh
Thermal correction to Energy 0.511315 Eh
Thermal correction to Enthalpy 0.512259 Eh
Thermal correction to Gibbs Free Energy 0.422953 Eh
Sum of electronic and zero-point Energies -1039.392319 Eh
Sum of electronic and thermal Energies -1039.365148 Eh
Sum of electronic and thermal Enthalpies -1039.364204 Eh
Sum of electronic and thermal Free Energies -1039.453510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3657 -1.3957 0.4099 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0255 -138.1634 -148.4972 11.1900 -11.6631 1.6346

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