GENERAL INFO

Title: 000262840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168127
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: -640.414203256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5517 1.2317 0.9997 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3584 -66.8511 -64.7754 -3.3774 -1.8731 -1.9130

JOB |

Energies

Energy Value Units
SCF Done: -640.414173972 Eh
Zero-point correction 0.215633 Eh
Thermal correction to Energy 0.226853 Eh
Thermal correction to Enthalpy 0.227798 Eh
Thermal correction to Gibbs Free Energy 0.179592 Eh
Sum of electronic and zero-point Energies -640.198541 Eh
Sum of electronic and thermal Energies -640.187321 Eh
Sum of electronic and thermal Enthalpies -640.186376 Eh
Sum of electronic and thermal Free Energies -640.234582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4142 -1.2145 1.0834 1.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8875 -67.0325 -65.2294 -3.1273 1.9094 2.3356

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