GENERAL INFO

Title: 000193420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -764.804922779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4335 2.7652 -1.3203 4.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5657 -86.1151 -87.6860 14.5642 -3.6721 -4.1904

JOB |

Energies

Energy Value Units
SCF Done: -764.804898060 Eh
Zero-point correction 0.242311 Eh
Thermal correction to Energy 0.259254 Eh
Thermal correction to Enthalpy 0.260198 Eh
Thermal correction to Gibbs Free Energy 0.197001 Eh
Sum of electronic and zero-point Energies -764.562587 Eh
Sum of electronic and thermal Energies -764.545644 Eh
Sum of electronic and thermal Enthalpies -764.544700 Eh
Sum of electronic and thermal Free Energies -764.607897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6809 2.5969 -0.9410 4.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6405 -82.1250 -88.7913 15.2951 -1.2176 -3.9477

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