GENERAL INFO

Title: 000087457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1351.59352362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8145 -1.7005 1.3495 4.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3399 -115.8591 -125.1141 3.1932 -4.0876 2.8715

JOB |

Energies

Energy Value Units
SCF Done: -1351.59351639 Eh
Zero-point correction 0.360185 Eh
Thermal correction to Energy 0.387173 Eh
Thermal correction to Enthalpy 0.388118 Eh
Thermal correction to Gibbs Free Energy 0.298713 Eh
Sum of electronic and zero-point Energies -1351.233332 Eh
Sum of electronic and thermal Energies -1351.206343 Eh
Sum of electronic and thermal Enthalpies -1351.205399 Eh
Sum of electronic and thermal Free Energies -1351.294803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9696 -1.2843 -1.3619 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1838 -115.5689 -125.3914 -2.8824 -4.7127 -2.0604

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