GENERAL INFO

Title: 000220412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.873593778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9858 -2.7799 -0.6158 5.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4094 -97.7910 -104.3386 10.2061 -8.5152 -0.6194

JOB |

Energies

Energy Value Units
SCF Done: -799.873564142 Eh
Zero-point correction 0.242707 Eh
Thermal correction to Energy 0.258709 Eh
Thermal correction to Enthalpy 0.259653 Eh
Thermal correction to Gibbs Free Energy 0.197357 Eh
Sum of electronic and zero-point Energies -799.630858 Eh
Sum of electronic and thermal Energies -799.614855 Eh
Sum of electronic and thermal Enthalpies -799.613911 Eh
Sum of electronic and thermal Free Energies -799.676207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2285 2.2898 -0.6179 5.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7339 -99.3015 -104.2877 8.3114 8.1921 -0.3775

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