GENERAL INFO

Title: 000093533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 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: -889.611792040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.2357 0.5672 0.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6005 -129.2060 -140.6012 -0.2239 3.3838 -2.3162

JOB |

Energies

Energy Value Units
SCF Done: -889.611652768 Eh
Zero-point correction 0.481338 Eh
Thermal correction to Energy 0.503961 Eh
Thermal correction to Enthalpy 0.504906 Eh
Thermal correction to Gibbs Free Energy 0.427177 Eh
Sum of electronic and zero-point Energies -889.130315 Eh
Sum of electronic and thermal Energies -889.107691 Eh
Sum of electronic and thermal Enthalpies -889.106747 Eh
Sum of electronic and thermal Free Energies -889.184476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0787 0.1881 -0.5843 0.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6513 -128.8713 -140.8246 0.4941 3.5261 1.2974

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