GENERAL INFO

Title: 000116590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 3
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: -726.138733106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5892 6.7268 1.5368 7.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0727 -93.9020 -91.7078 -6.0014 -1.7026 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -726.138711099 Eh
Zero-point correction 0.273149 Eh
Thermal correction to Energy 0.290878 Eh
Thermal correction to Enthalpy 0.291822 Eh
Thermal correction to Gibbs Free Energy 0.226811 Eh
Sum of electronic and zero-point Energies -725.865562 Eh
Sum of electronic and thermal Energies -725.847833 Eh
Sum of electronic and thermal Enthalpies -725.846889 Eh
Sum of electronic and thermal Free Energies -725.911900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5899 6.9004 -0.0002 7.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3804 -92.5309 -92.1317 6.3104 0.0235 -0.0185

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