GENERAL INFO

Title: 000008211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5441
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: -684.460697023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 -0.0743 -0.8322 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3635 -111.3705 -112.9220 0.1676 -6.0187 -1.3729

JOB |

Energies

Energy Value Units
SCF Done: -684.460546995 Eh
Zero-point correction 0.479797 Eh
Thermal correction to Energy 0.502763 Eh
Thermal correction to Enthalpy 0.503707 Eh
Thermal correction to Gibbs Free Energy 0.423262 Eh
Sum of electronic and zero-point Energies -683.980750 Eh
Sum of electronic and thermal Energies -683.957784 Eh
Sum of electronic and thermal Enthalpies -683.956840 Eh
Sum of electronic and thermal Free Energies -684.037285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -0.2105 0.8085 0.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3419 -111.8655 -112.4759 0.8268 -5.9625 1.5709

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