GENERAL INFO

Title: 000082136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1291.21414163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 1.5765 0.0017 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2656 -122.6340 -136.1247 -0.0127 -14.4850 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1291.21414499 Eh
Zero-point correction 0.234566 Eh
Thermal correction to Energy 0.256930 Eh
Thermal correction to Enthalpy 0.257874 Eh
Thermal correction to Gibbs Free Energy 0.179516 Eh
Sum of electronic and zero-point Energies -1290.979579 Eh
Sum of electronic and thermal Energies -1290.957215 Eh
Sum of electronic and thermal Enthalpies -1290.956271 Eh
Sum of electronic and thermal Free Energies -1291.034629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -1.5765 0.0021 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3798 -122.8924 -137.0114 0.0019 15.7814 -0.0081

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