GENERAL INFO

Title: 000192243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114682
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: -992.197262984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 0.2227 -1.0614 1.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9918 -121.1469 -106.1485 -5.1651 -11.8141 7.5435

JOB |

Energies

Energy Value Units
SCF Done: -992.197369974 Eh
Zero-point correction 0.271323 Eh
Thermal correction to Energy 0.290336 Eh
Thermal correction to Enthalpy 0.291280 Eh
Thermal correction to Gibbs Free Energy 0.222543 Eh
Sum of electronic and zero-point Energies -991.926047 Eh
Sum of electronic and thermal Energies -991.907034 Eh
Sum of electronic and thermal Enthalpies -991.906090 Eh
Sum of electronic and thermal Free Energies -991.974827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 0.2609 1.0318 1.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5165 -112.6983 -113.6173 9.2676 8.5783 11.0347

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