GENERAL INFO

Title: 000088995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56159
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: -893.150449109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 2.5595 1.5006 3.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0238 -139.4388 -139.5407 9.3892 11.4892 -1.3369

JOB |

Energies

Energy Value Units
SCF Done: -893.150351381 Eh
Zero-point correction 0.542358 Eh
Thermal correction to Energy 0.569042 Eh
Thermal correction to Enthalpy 0.569986 Eh
Thermal correction to Gibbs Free Energy 0.481893 Eh
Sum of electronic and zero-point Energies -892.607994 Eh
Sum of electronic and thermal Energies -892.581309 Eh
Sum of electronic and thermal Enthalpies -892.580365 Eh
Sum of electronic and thermal Free Energies -892.668458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 3.2619 0.5369 3.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6868 -147.3992 -137.4569 13.3754 6.9593 -1.7435

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