GENERAL INFO

Title: 000031973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3
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: -944.827227700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 0.2195 0.6843 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0999 -138.0319 -141.2226 0.4583 -6.4049 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -944.827149156 Eh
Zero-point correction 0.496982 Eh
Thermal correction to Energy 0.520426 Eh
Thermal correction to Enthalpy 0.521370 Eh
Thermal correction to Gibbs Free Energy 0.441542 Eh
Sum of electronic and zero-point Energies -944.330167 Eh
Sum of electronic and thermal Energies -944.306723 Eh
Sum of electronic and thermal Enthalpies -944.305779 Eh
Sum of electronic and thermal Free Energies -944.385607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6342 -0.0431 0.7235 0.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4527 -138.2935 -140.9534 2.1022 5.8945 -0.8595

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