GENERAL INFO

Title: 000206878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.899021157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6776 1.4166 2.4216 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2660 -105.7477 -107.2579 -1.4199 10.3910 0.5859

JOB |

Energies

Energy Value Units
SCF Done: -837.899003737 Eh
Zero-point correction 0.249574 Eh
Thermal correction to Energy 0.266855 Eh
Thermal correction to Enthalpy 0.267800 Eh
Thermal correction to Gibbs Free Energy 0.204554 Eh
Sum of electronic and zero-point Energies -837.649430 Eh
Sum of electronic and thermal Energies -837.632148 Eh
Sum of electronic and thermal Enthalpies -837.631204 Eh
Sum of electronic and thermal Free Energies -837.694449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8234 -0.4557 2.6755 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7898 -106.1436 -108.2498 -5.2958 -7.9737 -0.8861

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