GENERAL INFO

Title: 000120937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92775
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: -1039.86479977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 0.3549 -1.2309 1.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9037 -134.9069 -155.8005 -1.3368 0.8570 -3.9021

JOB |

Energies

Energy Value Units
SCF Done: -1039.86478807 Eh
Zero-point correction 0.484259 Eh
Thermal correction to Energy 0.510756 Eh
Thermal correction to Enthalpy 0.511700 Eh
Thermal correction to Gibbs Free Energy 0.426327 Eh
Sum of electronic and zero-point Energies -1039.380529 Eh
Sum of electronic and thermal Energies -1039.354032 Eh
Sum of electronic and thermal Enthalpies -1039.353088 Eh
Sum of electronic and thermal Free Energies -1039.438461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5536 -0.3705 -1.2343 1.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0943 -134.8474 -155.8379 -1.3075 -0.7860 3.8684

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