GENERAL INFO

Title: 000139400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1104.40393060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5429 0.1915 3.2926 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8333 -83.5509 -94.3679 -0.0669 -1.6787 -0.6427

JOB |

Energies

Energy Value Units
SCF Done: -1104.40397100 Eh
Zero-point correction 0.279661 Eh
Thermal correction to Energy 0.296735 Eh
Thermal correction to Enthalpy 0.297679 Eh
Thermal correction to Gibbs Free Energy 0.235344 Eh
Sum of electronic and zero-point Energies -1104.124310 Eh
Sum of electronic and thermal Energies -1104.107236 Eh
Sum of electronic and thermal Enthalpies -1104.106292 Eh
Sum of electronic and thermal Free Energies -1104.168627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7837 0.6483 -3.1834 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0640 -83.9001 -92.5026 0.4225 -2.0370 1.8733

Report data Creative Commons License
This HTML file Creative Commons License