GENERAL INFO

Title: 000170751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102237
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: -504.243300622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2452 0.1381 -1.4682 1.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6634 -77.9064 -77.3667 -11.0553 0.9422 4.2503

JOB |

Energies

Energy Value Units
SCF Done: -504.243295061 Eh
Zero-point correction 0.331318 Eh
Thermal correction to Energy 0.347922 Eh
Thermal correction to Enthalpy 0.348866 Eh
Thermal correction to Gibbs Free Energy 0.285779 Eh
Sum of electronic and zero-point Energies -503.911977 Eh
Sum of electronic and thermal Energies -503.895374 Eh
Sum of electronic and thermal Enthalpies -503.894429 Eh
Sum of electronic and thermal Free Energies -503.957517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 0.1286 -1.4674 1.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5899 -77.9078 -77.5105 -11.0551 1.0575 4.2904

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