GENERAL INFO

Title: 000048540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -802.254586163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1933 0.6924 -0.3952 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6870 -102.8083 -106.7293 2.4732 -2.8139 -5.7964

JOB |

Energies

Energy Value Units
SCF Done: -802.254631059 Eh
Zero-point correction 0.287854 Eh
Thermal correction to Energy 0.305927 Eh
Thermal correction to Enthalpy 0.306871 Eh
Thermal correction to Gibbs Free Energy 0.241926 Eh
Sum of electronic and zero-point Energies -801.966777 Eh
Sum of electronic and thermal Energies -801.948704 Eh
Sum of electronic and thermal Enthalpies -801.947760 Eh
Sum of electronic and thermal Free Energies -802.012705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2796 0.6323 -0.1495 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5362 -99.5806 -109.2079 1.8141 -1.4938 -4.3741

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