GENERAL INFO

Title: 000268430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O9
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: -1064.03279228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5291 -0.8132 -5.3575 7.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7086 -115.5508 -108.1628 -4.6388 -13.2158 1.5526

JOB |

Energies

Energy Value Units
SCF Done: -1064.03278804 Eh
Zero-point correction 0.224003 Eh
Thermal correction to Energy 0.242610 Eh
Thermal correction to Enthalpy 0.243554 Eh
Thermal correction to Gibbs Free Energy 0.175088 Eh
Sum of electronic and zero-point Energies -1063.808785 Eh
Sum of electronic and thermal Energies -1063.790178 Eh
Sum of electronic and thermal Enthalpies -1063.789234 Eh
Sum of electronic and thermal Free Energies -1063.857700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8095 0.9687 5.0799 7.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5358 -114.0006 -107.4224 5.6610 12.4247 3.8404

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