GENERAL INFO

Title: 000054364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -503.051856573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 -0.2005 0.3057 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2982 -73.8997 -80.4798 -0.3127 -7.8248 1.9766

JOB |

Energies

Energy Value Units
SCF Done: -503.051856956 Eh
Zero-point correction 0.311624 Eh
Thermal correction to Energy 0.325779 Eh
Thermal correction to Enthalpy 0.326723 Eh
Thermal correction to Gibbs Free Energy 0.269854 Eh
Sum of electronic and zero-point Energies -502.740233 Eh
Sum of electronic and thermal Energies -502.726078 Eh
Sum of electronic and thermal Enthalpies -502.725134 Eh
Sum of electronic and thermal Free Energies -502.782003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3285 -0.1923 -0.3069 0.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3068 -73.8323 -80.5834 0.4680 -7.7312 -2.0038

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