GENERAL INFO

Title: 000114949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -564.344943127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 -0.4149 -0.7191 0.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2409 -88.1113 -89.8951 -0.0979 -0.2585 0.8440

JOB |

Energies

Energy Value Units
SCF Done: -564.344927118 Eh
Zero-point correction 0.358088 Eh
Thermal correction to Energy 0.372863 Eh
Thermal correction to Enthalpy 0.373807 Eh
Thermal correction to Gibbs Free Energy 0.317118 Eh
Sum of electronic and zero-point Energies -563.986839 Eh
Sum of electronic and thermal Energies -563.972064 Eh
Sum of electronic and thermal Enthalpies -563.971120 Eh
Sum of electronic and thermal Free Energies -564.027809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 -0.3825 0.7357 0.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2850 -88.1460 -89.8142 0.0823 -0.2647 -0.9285

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