GENERAL INFO

Title: 000087482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1143.66967950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9403 2.2969 -0.1303 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8135 -95.1172 -90.5486 13.4799 -0.7215 0.1670

JOB |

Energies

Energy Value Units
SCF Done: -1143.66966507 Eh
Zero-point correction 0.307686 Eh
Thermal correction to Energy 0.326178 Eh
Thermal correction to Enthalpy 0.327122 Eh
Thermal correction to Gibbs Free Energy 0.258938 Eh
Sum of electronic and zero-point Energies -1143.361979 Eh
Sum of electronic and thermal Energies -1143.343487 Eh
Sum of electronic and thermal Enthalpies -1143.342543 Eh
Sum of electronic and thermal Free Energies -1143.410727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0021 2.2184 0.0669 3.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5815 -94.1576 -90.5418 -11.2564 -0.2917 -0.0160

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