GENERAL INFO

Title: 000165274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 7
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: -1194.89275701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2353 5.9037 -0.0629 7.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4359 -125.8603 -142.2946 4.6694 -3.7568 1.7382

JOB |

Energies

Energy Value Units
SCF Done: -1194.89276847 Eh
Zero-point correction 0.222990 Eh
Thermal correction to Energy 0.242043 Eh
Thermal correction to Enthalpy 0.242987 Eh
Thermal correction to Gibbs Free Energy 0.175721 Eh
Sum of electronic and zero-point Energies -1194.669778 Eh
Sum of electronic and thermal Energies -1194.650726 Eh
Sum of electronic and thermal Enthalpies -1194.649782 Eh
Sum of electronic and thermal Free Energies -1194.717048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6234 5.5333 0.1582 7.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1639 -125.1734 -141.9344 4.1714 -4.1198 0.7996

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