GENERAL INFO

Title: 000129079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 39 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: -801.013063005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6729 -0.0629 0.0256 0.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7696 -130.2487 -128.8032 -0.3141 1.5810 -0.4097

JOB |

Energies

Energy Value Units
SCF Done: -801.013056344 Eh
Zero-point correction 0.543006 Eh
Thermal correction to Energy 0.568499 Eh
Thermal correction to Enthalpy 0.569443 Eh
Thermal correction to Gibbs Free Energy 0.486647 Eh
Sum of electronic and zero-point Energies -800.470050 Eh
Sum of electronic and thermal Energies -800.444558 Eh
Sum of electronic and thermal Enthalpies -800.443614 Eh
Sum of electronic and thermal Free Energies -800.526409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6730 0.0657 -0.0138 0.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7220 -130.2484 -128.7517 0.3066 -1.5477 -0.4134

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