GENERAL INFO

Title: 000126391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 19 N 1 O 9
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: -1807.94263864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3194 -5.0268 1.2467 7.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5149 -216.9501 -211.3550 -11.8694 -0.4067 10.1626

JOB |

Energies

Energy Value Units
SCF Done: -1807.94260774 Eh
Zero-point correction 0.410188 Eh
Thermal correction to Energy 0.440389 Eh
Thermal correction to Enthalpy 0.441333 Eh
Thermal correction to Gibbs Free Energy 0.351003 Eh
Sum of electronic and zero-point Energies -1807.532420 Eh
Sum of electronic and thermal Energies -1807.502219 Eh
Sum of electronic and thermal Enthalpies -1807.501275 Eh
Sum of electronic and thermal Free Energies -1807.591605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2902 -5.1514 -0.7777 7.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1656 -218.4695 -209.5381 12.3651 -1.4296 -9.4909

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