GENERAL INFO

Title: 000158637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 7
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: -992.207348250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1429 3.8816 -0.8488 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0067 -120.7289 -112.6854 9.1862 -0.2974 4.7142

JOB |

Energies

Energy Value Units
SCF Done: -992.207349176 Eh
Zero-point correction 0.273055 Eh
Thermal correction to Energy 0.291538 Eh
Thermal correction to Enthalpy 0.292483 Eh
Thermal correction to Gibbs Free Energy 0.226496 Eh
Sum of electronic and zero-point Energies -991.934294 Eh
Sum of electronic and thermal Energies -991.915811 Eh
Sum of electronic and thermal Enthalpies -991.914867 Eh
Sum of electronic and thermal Free Energies -991.980853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0089 -3.9248 0.9694 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9699 -119.5609 -112.9065 -10.6162 1.0020 4.7365

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