GENERAL INFO

Title: 000042919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -888.359709868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 -2.1883 0.0635 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4835 -124.9072 -137.3140 -5.0914 -6.6630 6.1514

JOB |

Energies

Energy Value Units
SCF Done: -888.359719708 Eh
Zero-point correction 0.456376 Eh
Thermal correction to Energy 0.479139 Eh
Thermal correction to Enthalpy 0.480083 Eh
Thermal correction to Gibbs Free Energy 0.405423 Eh
Sum of electronic and zero-point Energies -887.903343 Eh
Sum of electronic and thermal Energies -887.880581 Eh
Sum of electronic and thermal Enthalpies -887.879637 Eh
Sum of electronic and thermal Free Energies -887.954296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2957 2.1965 0.0354 2.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2462 -125.0523 -137.2676 -5.4753 6.7894 -6.1063

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