GENERAL INFO

Title: 000089693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -724.809576638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -1.8287 0.0029 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4240 -84.7104 -102.7588 -0.0063 24.2618 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -724.809596343 Eh
Zero-point correction 0.250436 Eh
Thermal correction to Energy 0.266348 Eh
Thermal correction to Enthalpy 0.267292 Eh
Thermal correction to Gibbs Free Energy 0.203926 Eh
Sum of electronic and zero-point Energies -724.559160 Eh
Sum of electronic and thermal Energies -724.543249 Eh
Sum of electronic and thermal Enthalpies -724.542304 Eh
Sum of electronic and thermal Free Energies -724.605671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0161 1.8286 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0362 -99.1430 -85.8020 26.8571 0.2898 -0.1385

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