GENERAL INFO

Title: 000056134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36683
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: -503.062077567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 -0.3152 -0.0091 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2737 -72.8679 -80.1362 3.2828 0.5708 3.0430

JOB |

Energies

Energy Value Units
SCF Done: -503.062065503 Eh
Zero-point correction 0.310004 Eh
Thermal correction to Energy 0.324262 Eh
Thermal correction to Enthalpy 0.325206 Eh
Thermal correction to Gibbs Free Energy 0.270931 Eh
Sum of electronic and zero-point Energies -502.752062 Eh
Sum of electronic and thermal Energies -502.737803 Eh
Sum of electronic and thermal Enthalpies -502.736859 Eh
Sum of electronic and thermal Free Energies -502.791134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 0.3149 0.0006 0.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2932 -72.6874 -80.3120 3.3035 -0.4731 -2.8202

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