GENERAL INFO

Title: 000262850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18OSi
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: -679.675310627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 0.8956 -1.0368 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7321 -70.7557 -71.6110 2.6540 -1.0199 0.9123

JOB |

Energies

Energy Value Units
SCF Done: -679.675305883 Eh
Zero-point correction 0.242901 Eh
Thermal correction to Energy 0.256572 Eh
Thermal correction to Enthalpy 0.257516 Eh
Thermal correction to Gibbs Free Energy 0.203330 Eh
Sum of electronic and zero-point Energies -679.432405 Eh
Sum of electronic and thermal Energies -679.418734 Eh
Sum of electronic and thermal Enthalpies -679.417790 Eh
Sum of electronic and thermal Free Energies -679.471976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 0.8533 -1.0671 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0488 -70.6701 -71.6753 2.7438 -1.3297 0.8333

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