GENERAL INFO

Title: 000261110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21ClOSi
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: -1179.51228868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8441 -0.6179 -1.2367 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3164 -88.4149 -90.4804 0.2640 -1.5083 -2.8451

JOB |

Energies

Energy Value Units
SCF Done: -1179.51230471 Eh
Zero-point correction 0.281694 Eh
Thermal correction to Energy 0.300153 Eh
Thermal correction to Enthalpy 0.301098 Eh
Thermal correction to Gibbs Free Energy 0.232468 Eh
Sum of electronic and zero-point Energies -1179.230611 Eh
Sum of electronic and thermal Energies -1179.212151 Eh
Sum of electronic and thermal Enthalpies -1179.211207 Eh
Sum of electronic and thermal Free Energies -1179.279837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8577 0.5890 -1.2416 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4265 -88.4042 -90.4820 -0.8515 1.9797 2.8771

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