GENERAL INFO

Title: 000262858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14OSi
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: -715.359514437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 -0.8253 0.2662 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8445 -67.1705 -77.6663 -4.0831 1.3763 -4.0219

JOB |

Energies

Energy Value Units
SCF Done: -715.359488170 Eh
Zero-point correction 0.203023 Eh
Thermal correction to Energy 0.216581 Eh
Thermal correction to Enthalpy 0.217526 Eh
Thermal correction to Gibbs Free Energy 0.163723 Eh
Sum of electronic and zero-point Energies -715.156465 Eh
Sum of electronic and thermal Energies -715.142907 Eh
Sum of electronic and thermal Enthalpies -715.141963 Eh
Sum of electronic and thermal Free Energies -715.195765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3605 -0.8378 0.0083 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8598 -66.0159 -79.0300 4.6003 -0.0076 -0.0184

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