GENERAL INFO

Title: 000251460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O6
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: -1214.32701451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9093 4.2268 -2.8815 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9091 -124.7290 -149.3432 9.4538 11.1108 0.4223

JOB |

Energies

Energy Value Units
SCF Done: -1214.32702831 Eh
Zero-point correction 0.263238 Eh
Thermal correction to Energy 0.284134 Eh
Thermal correction to Enthalpy 0.285078 Eh
Thermal correction to Gibbs Free Energy 0.210809 Eh
Sum of electronic and zero-point Energies -1214.063791 Eh
Sum of electronic and thermal Energies -1214.042895 Eh
Sum of electronic and thermal Enthalpies -1214.041950 Eh
Sum of electronic and thermal Free Energies -1214.116220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8745 -4.3106 -2.8032 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0923 -124.0795 -149.0447 9.4859 -11.1322 -0.7437

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