GENERAL INFO

Title: 000010920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -544.156873552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.4867 0.0113 0.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
82.5049 -68.5387 -68.1067 0.0528 0.1882 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -544.156879363 Eh
Zero-point correction 0.386511 Eh
Thermal correction to Energy 0.404227 Eh
Thermal correction to Enthalpy 0.405171 Eh
Thermal correction to Gibbs Free Energy 0.341055 Eh
Sum of electronic and zero-point Energies -543.770369 Eh
Sum of electronic and thermal Energies -543.752653 Eh
Sum of electronic and thermal Enthalpies -543.751708 Eh
Sum of electronic and thermal Free Energies -543.815824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1053 0.0104 0.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
82.5046 -68.5623 -68.1067 0.0001 -0.0002 -0.0007

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