GENERAL INFO

Title: 000087574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 Cl 1 Si 2
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: -1316.42701878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 1.9714 -1.1214 2.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7027 -92.2131 -86.6773 -4.6512 2.9538 2.7322

JOB |

Energies

Energy Value Units
SCF Done: -1316.42699117 Eh
Zero-point correction 0.239631 Eh
Thermal correction to Energy 0.257483 Eh
Thermal correction to Enthalpy 0.258427 Eh
Thermal correction to Gibbs Free Energy 0.193363 Eh
Sum of electronic and zero-point Energies -1316.187360 Eh
Sum of electronic and thermal Energies -1316.169508 Eh
Sum of electronic and thermal Enthalpies -1316.168564 Eh
Sum of electronic and thermal Free Energies -1316.233628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0093 2.0100 0.6502 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6603 -90.4390 -85.5133 5.3423 1.7942 -0.5007

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