GENERAL INFO

Title: 000298421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.841522857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9030 -2.1146 0.6596 6.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2946 -109.6534 -108.6352 -18.2243 8.0678 1.5716

JOB |

Energies

Energy Value Units
SCF Done: -875.841590476 Eh
Zero-point correction 0.257697 Eh
Thermal correction to Energy 0.273469 Eh
Thermal correction to Enthalpy 0.274413 Eh
Thermal correction to Gibbs Free Energy 0.212850 Eh
Sum of electronic and zero-point Energies -875.583893 Eh
Sum of electronic and thermal Energies -875.568121 Eh
Sum of electronic and thermal Enthalpies -875.567177 Eh
Sum of electronic and thermal Free Energies -875.628741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0121 -1.9003 -0.0009 6.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3285 -112.7720 -107.6800 -21.3820 0.0540 0.0141

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