GENERAL INFO

Title: 000089359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -802.938965669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7247 -4.8551 -2.8763 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8261 -103.0166 -95.0069 -3.3744 -3.1757 2.6724

JOB |

Energies

Energy Value Units
SCF Done: -802.938947038 Eh
Zero-point correction 0.249197 Eh
Thermal correction to Energy 0.266509 Eh
Thermal correction to Enthalpy 0.267454 Eh
Thermal correction to Gibbs Free Energy 0.202717 Eh
Sum of electronic and zero-point Energies -802.689750 Eh
Sum of electronic and thermal Energies -802.672438 Eh
Sum of electronic and thermal Enthalpies -802.671493 Eh
Sum of electronic and thermal Free Energies -802.736230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1297 -4.3411 -3.4997 5.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4936 -102.8910 -93.2147 -8.0574 3.4791 -0.3755

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