GENERAL INFO

Title: 000116269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -853.941595813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1327 -0.2446 -3.9999 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5723 -126.4268 -136.1627 5.1806 27.6326 2.1926

JOB |

Energies

Energy Value Units
SCF Done: -853.941570191 Eh
Zero-point correction 0.515266 Eh
Thermal correction to Energy 0.541662 Eh
Thermal correction to Enthalpy 0.542606 Eh
Thermal correction to Gibbs Free Energy 0.453006 Eh
Sum of electronic and zero-point Energies -853.426305 Eh
Sum of electronic and thermal Energies -853.399909 Eh
Sum of electronic and thermal Enthalpies -853.398964 Eh
Sum of electronic and thermal Free Energies -853.488565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 0.1613 -4.0033 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1194 -126.3360 -135.8263 4.3874 -28.6315 -3.0874

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