GENERAL INFO

Title: 000040435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -680.889899442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 0.0838 0.6059 0.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0328 -106.1851 -108.8743 0.6863 1.1455 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -680.889901241 Eh
Zero-point correction 0.421074 Eh
Thermal correction to Energy 0.437808 Eh
Thermal correction to Enthalpy 0.438752 Eh
Thermal correction to Gibbs Free Energy 0.376991 Eh
Sum of electronic and zero-point Energies -680.468827 Eh
Sum of electronic and thermal Energies -680.452093 Eh
Sum of electronic and thermal Enthalpies -680.451149 Eh
Sum of electronic and thermal Free Energies -680.512911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 0.0821 -0.6090 0.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1653 -106.1776 -108.8796 -0.6805 1.0999 -0.0771

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