GENERAL INFO

Title: 000293744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190309
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: -799.890453499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4722 2.0816 1.1768 3.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9680 -89.3077 -98.4444 7.9502 4.6580 6.2982

JOB |

Energies

Energy Value Units
SCF Done: -799.890453877 Eh
Zero-point correction 0.243756 Eh
Thermal correction to Energy 0.259831 Eh
Thermal correction to Enthalpy 0.260775 Eh
Thermal correction to Gibbs Free Energy 0.197509 Eh
Sum of electronic and zero-point Energies -799.646697 Eh
Sum of electronic and thermal Energies -799.630623 Eh
Sum of electronic and thermal Enthalpies -799.629679 Eh
Sum of electronic and thermal Free Energies -799.692945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7183 -2.1029 -0.1324 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7948 -88.2011 -101.6589 11.1776 -0.1098 1.3568

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