GENERAL INFO

Title: 000292162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -912.974712422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 -0.7050 -2.4237 5.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2036 -91.4054 -110.0354 -7.6462 -4.8694 2.2865

JOB |

Energies

Energy Value Units
SCF Done: -912.974657948 Eh
Zero-point correction 0.253854 Eh
Thermal correction to Energy 0.271641 Eh
Thermal correction to Enthalpy 0.272586 Eh
Thermal correction to Gibbs Free Energy 0.204706 Eh
Sum of electronic and zero-point Energies -912.720804 Eh
Sum of electronic and thermal Energies -912.703016 Eh
Sum of electronic and thermal Enthalpies -912.702072 Eh
Sum of electronic and thermal Free Energies -912.769952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6097 0.9629 3.6150 5.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4303 -101.6221 -109.0749 15.3992 -3.2138 -3.9533

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