GENERAL INFO

Title: 000262696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168245
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: -837.870743897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6079 5.7175 2.2120 6.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6009 -112.7241 -100.8433 13.5058 -6.0602 -0.0649

JOB |

Energies

Energy Value Units
SCF Done: -837.870754116 Eh
Zero-point correction 0.252472 Eh
Thermal correction to Energy 0.267665 Eh
Thermal correction to Enthalpy 0.268609 Eh
Thermal correction to Gibbs Free Energy 0.208681 Eh
Sum of electronic and zero-point Energies -837.618282 Eh
Sum of electronic and thermal Energies -837.603089 Eh
Sum of electronic and thermal Enthalpies -837.602145 Eh
Sum of electronic and thermal Free Energies -837.662073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5957 5.8252 -1.9199 6.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0583 -112.6772 -100.7825 -13.9925 -6.4491 -0.5924

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