GENERAL INFO

Title: 000095156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 8
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: -988.857357488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0015 -0.0012 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9738 -89.1604 -112.2292 -6.8216 -7.9810 -10.5018

JOB |

Energies

Energy Value Units
SCF Done: -988.857423183 Eh
Zero-point correction 0.214438 Eh
Thermal correction to Energy 0.235566 Eh
Thermal correction to Enthalpy 0.236511 Eh
Thermal correction to Gibbs Free Energy 0.162192 Eh
Sum of electronic and zero-point Energies -988.642985 Eh
Sum of electronic and thermal Energies -988.621857 Eh
Sum of electronic and thermal Enthalpies -988.620913 Eh
Sum of electronic and thermal Free Energies -988.695232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0016 -0.0013 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6094 -86.9634 -112.7871 -7.9408 -9.4909 -8.6911

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