GENERAL INFO

Title: 000278926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O6
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: -1097.88655578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6249 -3.8809 0.1286 6.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5629 -113.9459 -125.5164 -14.0330 -0.2554 -0.3294

JOB |

Energies

Energy Value Units
SCF Done: -1097.88657251 Eh
Zero-point correction 0.203924 Eh
Thermal correction to Energy 0.221279 Eh
Thermal correction to Enthalpy 0.222223 Eh
Thermal correction to Gibbs Free Energy 0.156968 Eh
Sum of electronic and zero-point Energies -1097.682648 Eh
Sum of electronic and thermal Energies -1097.665294 Eh
Sum of electronic and thermal Enthalpies -1097.664350 Eh
Sum of electronic and thermal Free Energies -1097.729604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5752 3.9542 0.0045 6.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8272 -113.2321 -125.5123 13.9806 -0.0096 0.0156

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