GENERAL INFO

Title: 000110658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88930
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: -801.661306578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.6055 0.0000 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9395 -82.6017 -89.7230 -0.0016 6.1534 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -801.661307179 Eh
Zero-point correction 0.234344 Eh
Thermal correction to Energy 0.246898 Eh
Thermal correction to Enthalpy 0.247843 Eh
Thermal correction to Gibbs Free Energy 0.195972 Eh
Sum of electronic and zero-point Energies -801.426963 Eh
Sum of electronic and thermal Energies -801.414409 Eh
Sum of electronic and thermal Enthalpies -801.413465 Eh
Sum of electronic and thermal Free Energies -801.465335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.6056 0.0000 1.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8851 -82.6259 -89.7774 0.0008 6.1807 0.0000

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