GENERAL INFO

Title: 000234293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136037
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: -652.143928578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8533 0.4522 -0.2086 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6799 -83.2199 -86.2960 -0.7466 0.9401 5.8874

JOB |

Energies

Energy Value Units
SCF Done: -652.143899270 Eh
Zero-point correction 0.297181 Eh
Thermal correction to Energy 0.312598 Eh
Thermal correction to Enthalpy 0.313542 Eh
Thermal correction to Gibbs Free Energy 0.253119 Eh
Sum of electronic and zero-point Energies -651.846719 Eh
Sum of electronic and thermal Energies -651.831302 Eh
Sum of electronic and thermal Enthalpies -651.830358 Eh
Sum of electronic and thermal Free Energies -651.890780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9026 0.3414 -0.2126 0.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7974 -82.4997 -86.7671 -0.1346 1.5303 5.5141

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