GENERAL INFO

Title: 000041475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 Si 2
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: -1349.12752354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6246 0.9124 2.1379 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6712 -122.1142 -128.4185 2.8352 0.3316 -4.1942

JOB |

Energies

Energy Value Units
SCF Done: -1349.12756132 Eh
Zero-point correction 0.315810 Eh
Thermal correction to Energy 0.340739 Eh
Thermal correction to Enthalpy 0.341683 Eh
Thermal correction to Gibbs Free Energy 0.259048 Eh
Sum of electronic and zero-point Energies -1348.811751 Eh
Sum of electronic and thermal Energies -1348.786822 Eh
Sum of electronic and thermal Enthalpies -1348.785878 Eh
Sum of electronic and thermal Free Energies -1348.868513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5875 -1.6991 -1.6234 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3442 -123.8464 -124.9699 -0.4872 2.8444 -4.1452

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