GENERAL INFO

Title: 000245522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O6
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: -763.667134777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 3.2642 0.0020 3.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5826 -73.0615 -85.1606 -0.0042 1.7163 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -763.667089473 Eh
Zero-point correction 0.220951 Eh
Thermal correction to Energy 0.237103 Eh
Thermal correction to Enthalpy 0.238047 Eh
Thermal correction to Gibbs Free Energy 0.175925 Eh
Sum of electronic and zero-point Energies -763.446138 Eh
Sum of electronic and thermal Energies -763.429987 Eh
Sum of electronic and thermal Enthalpies -763.429042 Eh
Sum of electronic and thermal Free Energies -763.491165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.2639 -0.0002 3.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5859 -74.0339 -85.1631 0.0044 -1.7134 0.0004

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