GENERAL INFO

Title: 000005541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2668
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: -801.759569124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 -0.9394 2.3281 2.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4852 -90.6353 -88.0560 -8.4034 -12.2485 -6.2721

JOB |

Energies

Energy Value Units
SCF Done: -801.759550805 Eh
Zero-point correction 0.224149 Eh
Thermal correction to Energy 0.241653 Eh
Thermal correction to Enthalpy 0.242598 Eh
Thermal correction to Gibbs Free Energy 0.173229 Eh
Sum of electronic and zero-point Energies -801.535402 Eh
Sum of electronic and thermal Energies -801.517897 Eh
Sum of electronic and thermal Enthalpies -801.516953 Eh
Sum of electronic and thermal Free Energies -801.586322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 0.6580 2.2389 2.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4632 -94.3573 -87.4413 -7.1387 10.4489 8.9767

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