GENERAL INFO

Title: 000158017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1
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: -797.388526834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 1.5713 -0.2489 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8228 -124.8880 -122.4080 5.3697 2.2455 -2.4155

JOB |

Energies

Energy Value Units
SCF Done: -797.388454185 Eh
Zero-point correction 0.474226 Eh
Thermal correction to Energy 0.498730 Eh
Thermal correction to Enthalpy 0.499674 Eh
Thermal correction to Gibbs Free Energy 0.413990 Eh
Sum of electronic and zero-point Energies -796.914229 Eh
Sum of electronic and thermal Energies -796.889724 Eh
Sum of electronic and thermal Enthalpies -796.888780 Eh
Sum of electronic and thermal Free Energies -796.974464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0123 -1.6470 -0.1333 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0451 -124.2255 -122.6756 5.1134 -2.6109 2.3959

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