GENERAL INFO

Title: 000114486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 2
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: -543.488881692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5900 -0.0977 0.8305 1.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9050 -89.8290 -85.6557 -2.2813 1.8175 1.2755

JOB |

Energies

Energy Value Units
SCF Done: -543.488895939 Eh
Zero-point correction 0.358706 Eh
Thermal correction to Energy 0.376641 Eh
Thermal correction to Enthalpy 0.377585 Eh
Thermal correction to Gibbs Free Energy 0.311060 Eh
Sum of electronic and zero-point Energies -543.130190 Eh
Sum of electronic and thermal Energies -543.112255 Eh
Sum of electronic and thermal Enthalpies -543.111311 Eh
Sum of electronic and thermal Free Energies -543.177836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 0.1045 0.8317 1.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8844 -89.9416 -85.6061 -2.0790 -1.7885 -1.1910

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