GENERAL INFO

Title: 000260490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.108453080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7918 -0.0442 0.3219 0.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1400 -80.2360 -86.2746 1.8166 -1.4845 -6.2262

JOB |

Energies

Energy Value Units
SCF Done: -652.108385979 Eh
Zero-point correction 0.297104 Eh
Thermal correction to Energy 0.311916 Eh
Thermal correction to Enthalpy 0.312860 Eh
Thermal correction to Gibbs Free Energy 0.254933 Eh
Sum of electronic and zero-point Energies -651.811282 Eh
Sum of electronic and thermal Energies -651.796470 Eh
Sum of electronic and thermal Enthalpies -651.795526 Eh
Sum of electronic and thermal Free Energies -651.853453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8144 0.1227 0.2338 0.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1627 -77.3357 -89.0156 1.6133 0.1892 3.8274

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