GENERAL INFO

Title: 000061883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: -893.147227484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 -3.1702 -1.3851 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6580 -151.5838 -141.5846 5.9977 3.7029 -5.2914

JOB |

Energies

Energy Value Units
SCF Done: -893.147175490 Eh
Zero-point correction 0.543179 Eh
Thermal correction to Energy 0.570488 Eh
Thermal correction to Enthalpy 0.571432 Eh
Thermal correction to Gibbs Free Energy 0.481266 Eh
Sum of electronic and zero-point Energies -892.603997 Eh
Sum of electronic and thermal Energies -892.576688 Eh
Sum of electronic and thermal Enthalpies -892.575743 Eh
Sum of electronic and thermal Free Energies -892.665910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 -3.1943 1.3294 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0279 -152.1418 -141.3660 -6.5058 3.7039 5.1224

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