GENERAL INFO

Title: 000219722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128675
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: -763.611853815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9570 -1.4194 -3.1719 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9052 -80.4766 -84.6248 -4.5842 -5.2834 -0.8373

JOB |

Energies

Energy Value Units
SCF Done: -763.611824989 Eh
Zero-point correction 0.226028 Eh
Thermal correction to Energy 0.239448 Eh
Thermal correction to Enthalpy 0.240392 Eh
Thermal correction to Gibbs Free Energy 0.185992 Eh
Sum of electronic and zero-point Energies -763.385797 Eh
Sum of electronic and thermal Energies -763.372377 Eh
Sum of electronic and thermal Enthalpies -763.371433 Eh
Sum of electronic and thermal Free Energies -763.425833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0959 1.2754 3.1439 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9734 -81.0940 -85.0192 4.8501 5.3695 -1.3399

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