GENERAL INFO

Title: 000203075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120947
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -892.631825364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3907 1.8128 -0.6183 15.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
53.5314 -107.5039 -115.3520 13.2932 -8.8430 -1.0625

JOB |

Energies

Energy Value Units
SCF Done: -892.631831306 Eh
Zero-point correction 0.554618 Eh
Thermal correction to Energy 0.578334 Eh
Thermal correction to Enthalpy 0.579278 Eh
Thermal correction to Gibbs Free Energy 0.501079 Eh
Sum of electronic and zero-point Energies -892.077214 Eh
Sum of electronic and thermal Energies -892.053498 Eh
Sum of electronic and thermal Enthalpies -892.052554 Eh
Sum of electronic and thermal Free Energies -892.130753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5389 -1.8413 -0.4810 13.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
48.5131 -107.9042 -115.5168 11.7928 7.9597 0.7041

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