GENERAL INFO

Title: 000193448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -763.619612269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 2.9526 -0.6352 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2631 -95.1203 -80.0003 9.2969 -2.7690 4.4456

JOB |

Energies

Energy Value Units
SCF Done: -763.619676502 Eh
Zero-point correction 0.222255 Eh
Thermal correction to Energy 0.237399 Eh
Thermal correction to Enthalpy 0.238343 Eh
Thermal correction to Gibbs Free Energy 0.180150 Eh
Sum of electronic and zero-point Energies -763.397422 Eh
Sum of electronic and thermal Energies -763.382278 Eh
Sum of electronic and thermal Enthalpies -763.381334 Eh
Sum of electronic and thermal Free Energies -763.439526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8516 -2.1706 -0.9999 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8093 -97.0301 -81.7970 -4.1138 -1.3136 -7.5721

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