GENERAL INFO

Title: 000262867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22OSi
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: -720.153888020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 0.1327 -1.3801 1.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1085 -79.3829 -79.9680 0.3029 1.4316 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -720.153781630 Eh
Zero-point correction 0.291256 Eh
Thermal correction to Energy 0.308671 Eh
Thermal correction to Enthalpy 0.309615 Eh
Thermal correction to Gibbs Free Energy 0.245066 Eh
Sum of electronic and zero-point Energies -719.862526 Eh
Sum of electronic and thermal Energies -719.845111 Eh
Sum of electronic and thermal Enthalpies -719.844167 Eh
Sum of electronic and thermal Free Energies -719.908716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 0.2368 -1.3564 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3972 -79.3267 -79.9030 0.4882 1.7450 0.3547

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