GENERAL INFO

Title: 000143402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77968
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: -725.574909807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0126 1.1496 -1.0847 6.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8064 -71.7199 -81.7752 5.7204 -8.0789 3.1108

JOB |

Energies

Energy Value Units
SCF Done: -725.574843115 Eh
Zero-point correction 0.217461 Eh
Thermal correction to Energy 0.231777 Eh
Thermal correction to Enthalpy 0.232721 Eh
Thermal correction to Gibbs Free Energy 0.176364 Eh
Sum of electronic and zero-point Energies -725.357383 Eh
Sum of electronic and thermal Energies -725.343067 Eh
Sum of electronic and thermal Enthalpies -725.342122 Eh
Sum of electronic and thermal Free Energies -725.398479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5045 2.7553 0.8668 6.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3166 -74.4352 -80.7594 -6.4225 -8.8015 -2.0899

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