GENERAL INFO

Title: 000239293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154069
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: -763.616466555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2306 -0.1832 -4.2298 5.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1738 -73.3701 -82.2696 -2.1254 -4.3966 -3.3103

JOB |

Energies

Energy Value Units
SCF Done: -763.616476837 Eh
Zero-point correction 0.226708 Eh
Thermal correction to Energy 0.239658 Eh
Thermal correction to Enthalpy 0.240602 Eh
Thermal correction to Gibbs Free Energy 0.187441 Eh
Sum of electronic and zero-point Energies -763.389769 Eh
Sum of electronic and thermal Energies -763.376819 Eh
Sum of electronic and thermal Enthalpies -763.375875 Eh
Sum of electronic and thermal Free Energies -763.429036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2808 -0.1977 4.1904 5.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8072 -73.3003 -82.4797 1.5295 -4.9132 3.3973

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