GENERAL INFO

Title: 000206996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6
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: -1253.49465785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -5.1460 3.5259 6.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9071 -159.9851 -146.8997 -16.7714 -4.9993 -0.0547

JOB |

Energies

Energy Value Units
SCF Done: -1253.49465752 Eh
Zero-point correction 0.288419 Eh
Thermal correction to Energy 0.311566 Eh
Thermal correction to Enthalpy 0.312510 Eh
Thermal correction to Gibbs Free Energy 0.232826 Eh
Sum of electronic and zero-point Energies -1253.206239 Eh
Sum of electronic and thermal Energies -1253.183091 Eh
Sum of electronic and thermal Enthalpies -1253.182147 Eh
Sum of electronic and thermal Free Energies -1253.261831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 -6.2325 0.1700 6.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2277 -151.0366 -149.6758 -16.1603 -15.7528 -4.4680

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