GENERAL INFO

Title: 000026326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17029
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: -504.239582811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0200 1.9074 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4659 -79.1215 -78.5849 2.3151 0.0170 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -504.239590407 Eh
Zero-point correction 0.329193 Eh
Thermal correction to Energy 0.345902 Eh
Thermal correction to Enthalpy 0.346847 Eh
Thermal correction to Gibbs Free Energy 0.283055 Eh
Sum of electronic and zero-point Energies -503.910397 Eh
Sum of electronic and thermal Energies -503.893688 Eh
Sum of electronic and thermal Enthalpies -503.892744 Eh
Sum of electronic and thermal Free Energies -503.956535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0003 -1.9076 1.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3889 -79.1981 -78.5173 -2.2691 -0.0059 -0.0008

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