GENERAL INFO

Title: 000149076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 N 2 O 6
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: -1251.10685563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5586 0.4543 2.8004 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6177 -157.0018 -149.4762 14.7368 -10.4126 7.1995

JOB |

Energies

Energy Value Units
SCF Done: -1251.10687186 Eh
Zero-point correction 0.242474 Eh
Thermal correction to Energy 0.263976 Eh
Thermal correction to Enthalpy 0.264920 Eh
Thermal correction to Gibbs Free Energy 0.192593 Eh
Sum of electronic and zero-point Energies -1250.864398 Eh
Sum of electronic and thermal Energies -1250.842896 Eh
Sum of electronic and thermal Enthalpies -1250.841952 Eh
Sum of electronic and thermal Free Energies -1250.914278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4810 -0.3820 -2.8253 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5229 -157.7672 -149.9691 -14.6229 9.6039 7.4781

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