GENERAL INFO

Title: 000133960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 8
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: -952.001412534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 1.1814 -0.6198 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4480 -96.9748 -99.7986 13.0555 0.3221 -6.7319

JOB |

Energies

Energy Value Units
SCF Done: -952.001472953 Eh
Zero-point correction 0.238004 Eh
Thermal correction to Energy 0.254458 Eh
Thermal correction to Enthalpy 0.255402 Eh
Thermal correction to Gibbs Free Energy 0.195078 Eh
Sum of electronic and zero-point Energies -951.763469 Eh
Sum of electronic and thermal Energies -951.747015 Eh
Sum of electronic and thermal Enthalpies -951.746071 Eh
Sum of electronic and thermal Free Energies -951.806395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6315 -1.2718 -0.3766 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2343 -94.7986 -102.0735 12.7370 -2.5241 5.9817

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