GENERAL INFO

Title: 000198928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 6
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: -801.651532080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 0.3363 -4.3633 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6866 -83.8677 -83.3107 -3.6283 -2.8147 -1.0266

JOB |

Energies

Energy Value Units
SCF Done: -801.651569924 Eh
Zero-point correction 0.233132 Eh
Thermal correction to Energy 0.246125 Eh
Thermal correction to Enthalpy 0.247069 Eh
Thermal correction to Gibbs Free Energy 0.193016 Eh
Sum of electronic and zero-point Energies -801.418438 Eh
Sum of electronic and thermal Energies -801.405445 Eh
Sum of electronic and thermal Enthalpies -801.404500 Eh
Sum of electronic and thermal Free Energies -801.458554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1206 0.5687 4.3377 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5467 -83.7795 -83.4627 3.5833 -3.2952 1.2269

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