GENERAL INFO

Title: 000193300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 8
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: -1448.01686786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3406 2.3740 1.4112 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8707 -158.3438 -178.2899 -37.7678 9.0002 5.8474

JOB |

Energies

Energy Value Units
SCF Done: -1448.01685007 Eh
Zero-point correction 0.331986 Eh
Thermal correction to Energy 0.357649 Eh
Thermal correction to Enthalpy 0.358593 Eh
Thermal correction to Gibbs Free Energy 0.276902 Eh
Sum of electronic and zero-point Energies -1447.684864 Eh
Sum of electronic and thermal Energies -1447.659201 Eh
Sum of electronic and thermal Enthalpies -1447.658257 Eh
Sum of electronic and thermal Free Energies -1447.739948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3399 2.4147 -1.3426 4.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9409 -158.0634 -178.3251 37.7616 9.9596 -5.0138

Report data Creative Commons License
This HTML file Creative Commons License