GENERAL INFO

Title: 000108880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85694
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: -799.542392851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8660 1.6315 1.0668 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5087 -83.6687 -80.8091 18.1532 1.8626 6.5911

JOB |

Energies

Energy Value Units
SCF Done: -799.542420049 Eh
Zero-point correction 0.198712 Eh
Thermal correction to Energy 0.213593 Eh
Thermal correction to Enthalpy 0.214537 Eh
Thermal correction to Gibbs Free Energy 0.156673 Eh
Sum of electronic and zero-point Energies -799.343708 Eh
Sum of electronic and thermal Energies -799.328827 Eh
Sum of electronic and thermal Enthalpies -799.327883 Eh
Sum of electronic and thermal Free Energies -799.385747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8743 -1.6574 1.0030 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5315 -83.4389 -81.3131 18.4145 -1.2725 -6.8029

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