GENERAL INFO

Title: 000254512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O6
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: -881.434962748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 3.8727 0.0260 3.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0804 -109.1096 -104.0634 -0.0918 16.5621 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -881.434945778 Eh
Zero-point correction 0.304458 Eh
Thermal correction to Energy 0.325332 Eh
Thermal correction to Enthalpy 0.326276 Eh
Thermal correction to Gibbs Free Energy 0.250012 Eh
Sum of electronic and zero-point Energies -881.130488 Eh
Sum of electronic and thermal Energies -881.109614 Eh
Sum of electronic and thermal Enthalpies -881.108670 Eh
Sum of electronic and thermal Free Energies -881.184934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -3.8716 -0.0846 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8082 -105.8351 -105.3342 0.3995 -17.5177 -0.0023

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