GENERAL INFO

Title: 000288060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184481
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: -1253.65380210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 -1.8403 2.9670 3.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6080 -142.7656 -160.8718 22.5396 -4.2850 -9.8610

JOB |

Energies

Energy Value Units
SCF Done: -1253.65382907 Eh
Zero-point correction 0.289868 Eh
Thermal correction to Energy 0.313081 Eh
Thermal correction to Enthalpy 0.314026 Eh
Thermal correction to Gibbs Free Energy 0.236188 Eh
Sum of electronic and zero-point Energies -1253.363961 Eh
Sum of electronic and thermal Energies -1253.340748 Eh
Sum of electronic and thermal Enthalpies -1253.339803 Eh
Sum of electronic and thermal Free Energies -1253.417641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -2.0996 2.9610 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2783 -153.4349 -161.9012 0.9369 -5.2516 -6.9757

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