GENERAL INFO

Title: 000293281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190686
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: -875.857871821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4049 -4.2426 2.1366 7.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3867 -106.8725 -109.3876 6.4577 -3.4396 2.3336

JOB |

Energies

Energy Value Units
SCF Done: -875.857810199 Eh
Zero-point correction 0.255579 Eh
Thermal correction to Energy 0.272662 Eh
Thermal correction to Enthalpy 0.273606 Eh
Thermal correction to Gibbs Free Energy 0.208162 Eh
Sum of electronic and zero-point Energies -875.602231 Eh
Sum of electronic and thermal Energies -875.585148 Eh
Sum of electronic and thermal Enthalpies -875.584204 Eh
Sum of electronic and thermal Free Energies -875.649648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6393 -2.3648 1.4530 7.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4415 -104.7154 -108.6038 -3.9078 -2.2404 1.1965

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