GENERAL INFO

Title: 000018320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -891.992636957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.0159 0.0298 0.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2899 -143.5123 -131.9401 7.8863 -0.0870 0.1230

JOB |

Energies

Energy Value Units
SCF Done: -891.992637215 Eh
Zero-point correction 0.518823 Eh
Thermal correction to Energy 0.546100 Eh
Thermal correction to Enthalpy 0.547044 Eh
Thermal correction to Gibbs Free Energy 0.458377 Eh
Sum of electronic and zero-point Energies -891.473814 Eh
Sum of electronic and thermal Energies -891.446537 Eh
Sum of electronic and thermal Enthalpies -891.445593 Eh
Sum of electronic and thermal Free Energies -891.534260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -0.0163 0.0295 0.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3131 -143.4898 -131.9403 7.9145 0.0652 -0.0870

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