GENERAL INFO

Title: 000267767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O8
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: -1068.58886986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 0.3707 0.9119 1.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1948 -108.2979 -124.1221 4.9931 -3.9848 -5.1210

JOB |

Energies

Energy Value Units
SCF Done: -1068.58890100 Eh
Zero-point correction 0.294962 Eh
Thermal correction to Energy 0.317803 Eh
Thermal correction to Enthalpy 0.318747 Eh
Thermal correction to Gibbs Free Energy 0.239318 Eh
Sum of electronic and zero-point Energies -1068.293939 Eh
Sum of electronic and thermal Energies -1068.271098 Eh
Sum of electronic and thermal Enthalpies -1068.270154 Eh
Sum of electronic and thermal Free Energies -1068.349583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3929 0.5420 -0.9869 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1734 -104.7411 -121.6745 -7.3788 3.8044 5.7702

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