GENERAL INFO

Title: 000028856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 3 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: -1524.25712892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 0.0009 -0.4778 0.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7541 -115.2216 -123.9159 0.0165 -2.7841 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -1524.25711075 Eh
Zero-point correction 0.288573 Eh
Thermal correction to Energy 0.310589 Eh
Thermal correction to Enthalpy 0.311533 Eh
Thermal correction to Gibbs Free Energy 0.236617 Eh
Sum of electronic and zero-point Energies -1523.968538 Eh
Sum of electronic and thermal Energies -1523.946522 Eh
Sum of electronic and thermal Enthalpies -1523.945578 Eh
Sum of electronic and thermal Free Energies -1524.020493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.0001 -0.4788 0.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8924 -115.2210 -123.7600 0.0104 3.1263 -0.0155

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