GENERAL INFO

Title: 000128678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 N 2 O 10
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: -1900.22162927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8752 1.0795 6.3087 6.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0516 -209.0521 -225.6075 -17.8398 -14.6303 11.7795

JOB |

Energies

Energy Value Units
SCF Done: -1900.22152608 Eh
Zero-point correction 0.422839 Eh
Thermal correction to Energy 0.457533 Eh
Thermal correction to Enthalpy 0.458477 Eh
Thermal correction to Gibbs Free Energy 0.353551 Eh
Sum of electronic and zero-point Energies -1899.798687 Eh
Sum of electronic and thermal Energies -1899.763993 Eh
Sum of electronic and thermal Enthalpies -1899.763049 Eh
Sum of electronic and thermal Free Energies -1899.867975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 1.5172 6.2574 6.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0946 -209.2392 -228.4163 -18.4213 -12.5570 9.5740

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