GENERAL INFO

Title: 000290988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O6
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: -837.392459969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5359 -3.9238 -0.5756 6.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7780 -85.2872 -94.5132 0.5336 10.0502 -1.1457

JOB |

Energies

Energy Value Units
SCF Done: -837.392462654 Eh
Zero-point correction 0.187882 Eh
Thermal correction to Energy 0.203941 Eh
Thermal correction to Enthalpy 0.204885 Eh
Thermal correction to Gibbs Free Energy 0.143342 Eh
Sum of electronic and zero-point Energies -837.204581 Eh
Sum of electronic and thermal Energies -837.188522 Eh
Sum of electronic and thermal Enthalpies -837.187577 Eh
Sum of electronic and thermal Free Energies -837.249120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3057 4.1806 0.5330 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5403 -84.7891 -95.6129 -0.5333 -9.2307 -2.8228

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