GENERAL INFO

Title: 000075130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4 Si 1
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: -825.525765355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.0159 -0.0083 2.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1786 -65.2618 -78.6115 0.0409 -9.3471 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -825.525779192 Eh
Zero-point correction 0.174775 Eh
Thermal correction to Energy 0.190370 Eh
Thermal correction to Enthalpy 0.191314 Eh
Thermal correction to Gibbs Free Energy 0.130255 Eh
Sum of electronic and zero-point Energies -825.351004 Eh
Sum of electronic and thermal Energies -825.335409 Eh
Sum of electronic and thermal Enthalpies -825.334465 Eh
Sum of electronic and thermal Free Energies -825.395525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.0153 -0.0011 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0702 -65.9530 -79.7185 0.0020 8.5080 -0.0193

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