GENERAL INFO

Title: 000140473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -688.088270301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4301 1.5931 1.8531 2.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0367 -81.8192 -91.6188 -5.0558 -0.1363 -2.7351

JOB |

Energies

Energy Value Units
SCF Done: -688.088253830 Eh
Zero-point correction 0.269629 Eh
Thermal correction to Energy 0.286878 Eh
Thermal correction to Enthalpy 0.287822 Eh
Thermal correction to Gibbs Free Energy 0.222327 Eh
Sum of electronic and zero-point Energies -687.818624 Eh
Sum of electronic and thermal Energies -687.801376 Eh
Sum of electronic and thermal Enthalpies -687.800432 Eh
Sum of electronic and thermal Free Energies -687.865927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7695 1.8640 1.4462 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6487 -85.7898 -90.1266 -2.7663 0.5549 -4.0997

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