GENERAL INFO

Title: 000228736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142140
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: -763.623836063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.0620 0.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5169 -83.9815 -75.9065 25.7451 0.0189 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -763.623833747 Eh
Zero-point correction 0.220849 Eh
Thermal correction to Energy 0.237328 Eh
Thermal correction to Enthalpy 0.238272 Eh
Thermal correction to Gibbs Free Energy 0.170510 Eh
Sum of electronic and zero-point Energies -763.402984 Eh
Sum of electronic and thermal Energies -763.386506 Eh
Sum of electronic and thermal Enthalpies -763.385562 Eh
Sum of electronic and thermal Free Energies -763.453324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 -0.0620 0.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2721 -84.2263 -75.8898 -25.7941 -0.0012 -0.0005

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