GENERAL INFO

Title: 000299849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187769
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: -1214.28130413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4088 -4.9890 3.7150 10.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2929 -152.1506 -130.7899 12.8579 -4.7590 6.8082

JOB |

Energies

Energy Value Units
SCF Done: -1214.28129434 Eh
Zero-point correction 0.262124 Eh
Thermal correction to Energy 0.283224 Eh
Thermal correction to Enthalpy 0.284169 Eh
Thermal correction to Gibbs Free Energy 0.209023 Eh
Sum of electronic and zero-point Energies -1214.019170 Eh
Sum of electronic and thermal Energies -1213.998070 Eh
Sum of electronic and thermal Enthalpies -1213.997126 Eh
Sum of electronic and thermal Free Energies -1214.072271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8771 4.2675 3.5187 10.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5100 -131.1210 -146.8142 -1.5714 -10.6865 -8.9453

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