GENERAL INFO

Title: 000261723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O8
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: -1326.45203596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 -7.8716 -0.1279 7.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4670 -140.8759 -155.9721 0.1821 19.4860 -0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1326.45189529 Eh
Zero-point correction 0.263725 Eh
Thermal correction to Energy 0.286732 Eh
Thermal correction to Enthalpy 0.287677 Eh
Thermal correction to Gibbs Free Energy 0.203278 Eh
Sum of electronic and zero-point Energies -1326.188170 Eh
Sum of electronic and thermal Energies -1326.165163 Eh
Sum of electronic and thermal Enthalpies -1326.164219 Eh
Sum of electronic and thermal Free Energies -1326.248617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 7.8730 -0.0200 7.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7897 -141.0067 -149.6494 -0.0139 -8.4331 -0.1075

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