GENERAL INFO

Title: 000093827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.810487372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 -2.4902 -0.0346 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7925 -78.7994 -76.9911 -0.2948 -0.3995 -0.1595

JOB |

Energies

Energy Value Units
SCF Done: -501.810490815 Eh
Zero-point correction 0.284764 Eh
Thermal correction to Energy 0.298632 Eh
Thermal correction to Enthalpy 0.299576 Eh
Thermal correction to Gibbs Free Energy 0.246277 Eh
Sum of electronic and zero-point Energies -501.525727 Eh
Sum of electronic and thermal Energies -501.511859 Eh
Sum of electronic and thermal Enthalpies -501.510915 Eh
Sum of electronic and thermal Free Energies -501.564213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 -2.4864 0.0008 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8479 -78.7279 -77.0153 -0.7905 -0.1723 -0.0340

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