GENERAL INFO

Title: 000067423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.215806696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0012 0.7653 0.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6648 -80.0205 -77.2273 3.0140 -0.0028 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -504.215826997 Eh
Zero-point correction 0.328732 Eh
Thermal correction to Energy 0.345238 Eh
Thermal correction to Enthalpy 0.346183 Eh
Thermal correction to Gibbs Free Energy 0.283601 Eh
Sum of electronic and zero-point Energies -503.887095 Eh
Sum of electronic and thermal Energies -503.870589 Eh
Sum of electronic and thermal Enthalpies -503.869644 Eh
Sum of electronic and thermal Free Energies -503.932226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.7652 0.0014 0.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8874 -77.3045 -79.7971 -0.0010 3.1643 -0.0011

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