GENERAL INFO

Title: 000145356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79399
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: -684.457604067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9226 -0.2538 0.3257 1.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8348 -108.7417 -112.0281 -1.2705 -0.6260 -0.6550

JOB |

Energies

Energy Value Units
SCF Done: -684.457589807 Eh
Zero-point correction 0.480311 Eh
Thermal correction to Energy 0.503783 Eh
Thermal correction to Enthalpy 0.504727 Eh
Thermal correction to Gibbs Free Energy 0.424194 Eh
Sum of electronic and zero-point Energies -683.977278 Eh
Sum of electronic and thermal Energies -683.953807 Eh
Sum of electronic and thermal Enthalpies -683.952863 Eh
Sum of electronic and thermal Free Energies -684.033395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9175 0.2692 -0.3277 1.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8806 -108.6990 -112.0415 1.1710 0.6572 -0.6302

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