GENERAL INFO

Title: 000070921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 20 O 2 Si 3
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: -1258.73301273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 -0.8648 -0.0574 1.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0580 -89.9000 -92.5518 0.7947 0.3542 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -1258.73304210 Eh
Zero-point correction 0.247121 Eh
Thermal correction to Energy 0.265680 Eh
Thermal correction to Enthalpy 0.266624 Eh
Thermal correction to Gibbs Free Energy 0.199288 Eh
Sum of electronic and zero-point Energies -1258.485921 Eh
Sum of electronic and thermal Energies -1258.467362 Eh
Sum of electronic and thermal Enthalpies -1258.466418 Eh
Sum of electronic and thermal Free Energies -1258.533754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6237 -0.7983 0.1574 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4199 -89.3767 -92.6085 -0.5873 0.9130 0.1097

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