GENERAL INFO

Title: 000130403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1218.40380563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6579 -2.3491 0.6287 2.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7930 -128.2282 -124.9703 -16.8366 -10.6014 10.5223

JOB |

Energies

Energy Value Units
SCF Done: -1218.40378882 Eh
Zero-point correction 0.275781 Eh
Thermal correction to Energy 0.297530 Eh
Thermal correction to Enthalpy 0.298475 Eh
Thermal correction to Gibbs Free Energy 0.224377 Eh
Sum of electronic and zero-point Energies -1218.128007 Eh
Sum of electronic and thermal Energies -1218.106258 Eh
Sum of electronic and thermal Enthalpies -1218.105314 Eh
Sum of electronic and thermal Free Energies -1218.179412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 1.7458 -1.6923 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4442 -118.6912 -134.4715 20.3557 1.2241 6.6853

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