GENERAL INFO

Title: 000086970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 Si 1
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: -1138.88693509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6532 -0.0287 2.9100 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5286 -81.2942 -95.4852 -0.1324 14.8045 0.0678

JOB |

Energies

Energy Value Units
SCF Done: -1138.88691758 Eh
Zero-point correction 0.220134 Eh
Thermal correction to Energy 0.234847 Eh
Thermal correction to Enthalpy 0.235791 Eh
Thermal correction to Gibbs Free Energy 0.175670 Eh
Sum of electronic and zero-point Energies -1138.666784 Eh
Sum of electronic and thermal Energies -1138.652071 Eh
Sum of electronic and thermal Enthalpies -1138.651126 Eh
Sum of electronic and thermal Free Energies -1138.711248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8158 0.0755 -2.8102 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5363 -81.2985 -93.2146 0.3096 -12.4984 0.2388

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