GENERAL INFO

Title: 000018718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.800266253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 -0.2630 -2.1547 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3709 -67.2794 -73.6787 0.0000 7.7423 1.3762

JOB |

Energies

Energy Value Units
SCF Done: -463.800231263 Eh
Zero-point correction 0.283530 Eh
Thermal correction to Energy 0.296365 Eh
Thermal correction to Enthalpy 0.297309 Eh
Thermal correction to Gibbs Free Energy 0.243781 Eh
Sum of electronic and zero-point Energies -463.516702 Eh
Sum of electronic and thermal Energies -463.503866 Eh
Sum of electronic and thermal Enthalpies -463.502922 Eh
Sum of electronic and thermal Free Energies -463.556450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 -0.2530 2.1512 2.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2135 -67.2734 -73.9805 0.0674 7.4844 -1.2801

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