GENERAL INFO

Title: 000076935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.570836423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6592 4.6587 2.0648 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3488 -80.0895 -71.5989 4.1950 4.1548 5.9358

JOB |

Energies

Energy Value Units
SCF Done: -725.570842075 Eh
Zero-point correction 0.217036 Eh
Thermal correction to Energy 0.231522 Eh
Thermal correction to Enthalpy 0.232466 Eh
Thermal correction to Gibbs Free Energy 0.176573 Eh
Sum of electronic and zero-point Energies -725.353806 Eh
Sum of electronic and thermal Energies -725.339321 Eh
Sum of electronic and thermal Enthalpies -725.338376 Eh
Sum of electronic and thermal Free Energies -725.394269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 4.6481 2.1436 5.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7172 -80.1105 -71.4406 3.8329 3.9132 5.8698

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