GENERAL INFO

Title: 000064442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -930.020790583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 0.0617 -0.0357 0.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5343 -140.2800 -144.9404 0.5273 -2.9695 0.8853

JOB |

Energies

Energy Value Units
SCF Done: -930.020708095 Eh
Zero-point correction 0.538950 Eh
Thermal correction to Energy 0.559241 Eh
Thermal correction to Enthalpy 0.560185 Eh
Thermal correction to Gibbs Free Energy 0.490576 Eh
Sum of electronic and zero-point Energies -929.481758 Eh
Sum of electronic and thermal Energies -929.461468 Eh
Sum of electronic and thermal Enthalpies -929.460523 Eh
Sum of electronic and thermal Free Energies -929.530132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 0.0638 -0.0451 0.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3855 -140.2255 -145.0761 0.4015 -2.9065 0.7330

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