GENERAL INFO

Title: 000244580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149127
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: -763.619939495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9367 0.5937 1.4458 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8979 -91.5183 -82.3530 -0.4402 1.9471 -8.1894

JOB |

Energies

Energy Value Units
SCF Done: -763.619957790 Eh
Zero-point correction 0.222780 Eh
Thermal correction to Energy 0.237083 Eh
Thermal correction to Enthalpy 0.238027 Eh
Thermal correction to Gibbs Free Energy 0.183484 Eh
Sum of electronic and zero-point Energies -763.397178 Eh
Sum of electronic and thermal Energies -763.382875 Eh
Sum of electronic and thermal Enthalpies -763.381931 Eh
Sum of electronic and thermal Free Energies -763.436474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8893 1.6037 0.4907 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4174 -93.2175 -80.8781 1.6539 1.5736 7.0721

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