GENERAL INFO

Title: 000260881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16OSi
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: -640.440296070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 0.4391 1.1943 1.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8626 -63.3707 -66.3039 -0.2369 -0.1992 -0.6071

JOB |

Energies

Energy Value Units
SCF Done: -640.440315500 Eh
Zero-point correction 0.211429 Eh
Thermal correction to Energy 0.225522 Eh
Thermal correction to Enthalpy 0.226466 Eh
Thermal correction to Gibbs Free Energy 0.170861 Eh
Sum of electronic and zero-point Energies -640.228887 Eh
Sum of electronic and thermal Energies -640.214794 Eh
Sum of electronic and thermal Enthalpies -640.213849 Eh
Sum of electronic and thermal Free Energies -640.269455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0891 -1.1678 0.6125 1.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8338 -66.1760 -63.4691 -0.0813 -0.0734 0.7375

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