GENERAL INFO

Title: 000088770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56263
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: -799.534842965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 -0.4452 3.7869 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4805 -83.8106 -84.9139 -15.9664 -15.1172 2.2437

JOB |

Energies

Energy Value Units
SCF Done: -799.534877481 Eh
Zero-point correction 0.196447 Eh
Thermal correction to Energy 0.212558 Eh
Thermal correction to Enthalpy 0.213502 Eh
Thermal correction to Gibbs Free Energy 0.151808 Eh
Sum of electronic and zero-point Energies -799.338430 Eh
Sum of electronic and thermal Energies -799.322320 Eh
Sum of electronic and thermal Enthalpies -799.321376 Eh
Sum of electronic and thermal Free Energies -799.383070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6458 1.7387 -3.4688 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8072 -85.4669 -84.9371 21.0759 -4.3955 -0.1357

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