GENERAL INFO

Title: 000234759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.025521804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 2.1809 2.1677 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7728 -97.0175 -85.5872 -5.5100 -0.5950 9.4787

JOB |

Energies

Energy Value Units
SCF Done: -651.025525935 Eh
Zero-point correction 0.272697 Eh
Thermal correction to Energy 0.288651 Eh
Thermal correction to Enthalpy 0.289595 Eh
Thermal correction to Gibbs Free Energy 0.228398 Eh
Sum of electronic and zero-point Energies -650.752829 Eh
Sum of electronic and thermal Energies -650.736875 Eh
Sum of electronic and thermal Enthalpies -650.735931 Eh
Sum of electronic and thermal Free Energies -650.797128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0899 -2.2100 -2.1379 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9872 -96.5444 -86.1052 5.8225 0.5707 9.5605

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