GENERAL INFO

Title: 000086683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -684.461258770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 0.4730 -0.5044 0.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3836 -112.5777 -111.5147 1.1631 0.7256 1.5438

JOB |

Energies

Energy Value Units
SCF Done: -684.461333680 Eh
Zero-point correction 0.480174 Eh
Thermal correction to Energy 0.503685 Eh
Thermal correction to Enthalpy 0.504629 Eh
Thermal correction to Gibbs Free Energy 0.424212 Eh
Sum of electronic and zero-point Energies -683.981160 Eh
Sum of electronic and thermal Energies -683.957649 Eh
Sum of electronic and thermal Enthalpies -683.956705 Eh
Sum of electronic and thermal Free Energies -684.037122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 0.4345 0.5116 0.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4715 -112.3446 -111.6148 -1.1797 0.6319 -1.5764

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