GENERAL INFO

Title: 000226847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O3
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: -649.909071141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8189 1.8716 -1.2038 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0320 -81.4779 -75.7408 7.9660 1.4464 0.8019

JOB |

Energies

Energy Value Units
SCF Done: -649.909096666 Eh
Zero-point correction 0.262113 Eh
Thermal correction to Energy 0.278254 Eh
Thermal correction to Enthalpy 0.279198 Eh
Thermal correction to Gibbs Free Energy 0.218764 Eh
Sum of electronic and zero-point Energies -649.646983 Eh
Sum of electronic and thermal Energies -649.630843 Eh
Sum of electronic and thermal Enthalpies -649.629899 Eh
Sum of electronic and thermal Free Energies -649.690332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 1.9196 1.1409 3.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6929 -81.9274 -75.7126 -8.6203 2.3871 -0.5091

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