GENERAL INFO

Title: 000165220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 7
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: -799.541214450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6869 0.5210 -1.5669 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2897 -83.6301 -81.6409 5.9469 2.2686 3.6881

JOB |

Energies

Energy Value Units
SCF Done: -799.541260790 Eh
Zero-point correction 0.197979 Eh
Thermal correction to Energy 0.212814 Eh
Thermal correction to Enthalpy 0.213758 Eh
Thermal correction to Gibbs Free Energy 0.155790 Eh
Sum of electronic and zero-point Energies -799.343282 Eh
Sum of electronic and thermal Energies -799.328447 Eh
Sum of electronic and thermal Enthalpies -799.327503 Eh
Sum of electronic and thermal Free Energies -799.385471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7616 0.2337 1.4548 4.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4442 -84.4820 -81.7177 -5.0153 2.9915 -3.7375

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