GENERAL INFO

Title: 000244950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2
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: -501.758092005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 0.0065 -0.0492 0.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4551 -72.1368 -78.6423 -0.1156 7.0389 -0.2244

JOB |

Energies

Energy Value Units
SCF Done: -501.758102028 Eh
Zero-point correction 0.283869 Eh
Thermal correction to Energy 0.298218 Eh
Thermal correction to Enthalpy 0.299162 Eh
Thermal correction to Gibbs Free Energy 0.241463 Eh
Sum of electronic and zero-point Energies -501.474233 Eh
Sum of electronic and thermal Energies -501.459884 Eh
Sum of electronic and thermal Enthalpies -501.458940 Eh
Sum of electronic and thermal Free Energies -501.516639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 0.0123 -0.0470 0.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5354 -72.1391 -78.5559 -0.2104 7.0769 -0.0258

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