GENERAL INFO

Title: 000010814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1215.10032049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3663 2.4727 0.5680 5.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1235 -118.3549 -133.4333 9.4961 1.7466 3.2292

JOB |

Energies

Energy Value Units
SCF Done: -1215.10033859 Eh
Zero-point correction 0.223513 Eh
Thermal correction to Energy 0.244186 Eh
Thermal correction to Enthalpy 0.245130 Eh
Thermal correction to Gibbs Free Energy 0.173296 Eh
Sum of electronic and zero-point Energies -1214.876826 Eh
Sum of electronic and thermal Energies -1214.856153 Eh
Sum of electronic and thermal Enthalpies -1214.855209 Eh
Sum of electronic and thermal Free Energies -1214.927042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3256 -2.6209 0.0460 5.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8201 -117.4744 -134.0892 -9.1307 0.1720 -0.1378

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