GENERAL INFO

Title: 000086987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1142.44505614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2078 -1.4871 2.8126 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8160 -90.8966 -95.9341 -10.0458 11.2827 3.3439

JOB |

Energies

Energy Value Units
SCF Done: -1142.44501687 Eh
Zero-point correction 0.284174 Eh
Thermal correction to Energy 0.302105 Eh
Thermal correction to Enthalpy 0.303049 Eh
Thermal correction to Gibbs Free Energy 0.234604 Eh
Sum of electronic and zero-point Energies -1142.160843 Eh
Sum of electronic and thermal Energies -1142.142912 Eh
Sum of electronic and thermal Enthalpies -1142.141968 Eh
Sum of electronic and thermal Free Energies -1142.210413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -2.7200 1.6364 3.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2773 -93.9454 -91.3191 -12.6240 3.3923 3.1460

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