GENERAL INFO

Title: 000194659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 9
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: -1027.15333557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1410 -0.0995 1.3685 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1519 -96.9719 -114.0023 -10.2213 0.7144 -3.7529

JOB |

Energies

Energy Value Units
SCF Done: -1027.15333622 Eh
Zero-point correction 0.236824 Eh
Thermal correction to Energy 0.256675 Eh
Thermal correction to Enthalpy 0.257619 Eh
Thermal correction to Gibbs Free Energy 0.186985 Eh
Sum of electronic and zero-point Energies -1026.916512 Eh
Sum of electronic and thermal Energies -1026.896661 Eh
Sum of electronic and thermal Enthalpies -1026.895717 Eh
Sum of electronic and thermal Free Energies -1026.966351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2624 0.6399 -0.8309 3.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9319 -103.3211 -110.8171 8.9123 -5.8212 -6.8180

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