GENERAL INFO

Title: 000183599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 4
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: -1141.31816321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8825 -3.7097 -0.0008 7.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5863 -136.5157 -140.6068 -19.7714 -0.0096 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -1141.31815730 Eh
Zero-point correction 0.288447 Eh
Thermal correction to Energy 0.307596 Eh
Thermal correction to Enthalpy 0.308540 Eh
Thermal correction to Gibbs Free Energy 0.238134 Eh
Sum of electronic and zero-point Energies -1141.029710 Eh
Sum of electronic and thermal Energies -1141.010562 Eh
Sum of electronic and thermal Enthalpies -1141.009617 Eh
Sum of electronic and thermal Free Energies -1141.080023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8558 -3.7588 0.0038 7.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3821 -136.7122 -140.6068 19.5490 -0.0249 0.0239

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