GENERAL INFO

Title: 000123691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1028.33250177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9028 2.8972 -2.9702 6.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4641 -106.0525 -108.8072 -14.8343 -6.5931 3.7127

JOB |

Energies

Energy Value Units
SCF Done: -1028.33250509 Eh
Zero-point correction 0.260932 Eh
Thermal correction to Energy 0.281306 Eh
Thermal correction to Enthalpy 0.282250 Eh
Thermal correction to Gibbs Free Energy 0.209819 Eh
Sum of electronic and zero-point Energies -1028.071573 Eh
Sum of electronic and thermal Energies -1028.051199 Eh
Sum of electronic and thermal Enthalpies -1028.050255 Eh
Sum of electronic and thermal Free Energies -1028.122686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7894 -1.2424 4.0957 6.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5084 -105.0199 -110.4985 13.0172 9.4553 2.9741

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