GENERAL INFO

Title: 000213241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124908
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: -837.886576685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0375 -0.7279 -2.8910 5.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6202 -110.5588 -102.5862 -2.3938 -1.5114 7.3535

JOB |

Energies

Energy Value Units
SCF Done: -837.886602595 Eh
Zero-point correction 0.247912 Eh
Thermal correction to Energy 0.264406 Eh
Thermal correction to Enthalpy 0.265350 Eh
Thermal correction to Gibbs Free Energy 0.201425 Eh
Sum of electronic and zero-point Energies -837.638690 Eh
Sum of electronic and thermal Energies -837.622196 Eh
Sum of electronic and thermal Enthalpies -837.621252 Eh
Sum of electronic and thermal Free Energies -837.685178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9468 -1.2389 -2.8737 5.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4276 -108.6318 -104.7918 -2.8885 -1.2888 7.9798

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