GENERAL INFO

Title: 000087352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 23 Cl 1 O 4 Si 4
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: -2236.44535434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1072 0.6131 1.0606 2.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3314 -132.8648 -139.8005 -1.3306 -5.4360 -1.3187

JOB |

Energies

Energy Value Units
SCF Done: -2236.44531108 Eh
Zero-point correction 0.306853 Eh
Thermal correction to Energy 0.334057 Eh
Thermal correction to Enthalpy 0.335001 Eh
Thermal correction to Gibbs Free Energy 0.247791 Eh
Sum of electronic and zero-point Energies -2236.138458 Eh
Sum of electronic and thermal Energies -2236.111254 Eh
Sum of electronic and thermal Enthalpies -2236.110310 Eh
Sum of electronic and thermal Free Energies -2236.197520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3009 0.4721 0.6480 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8804 -132.7221 -137.7027 -0.8084 -4.2412 -0.6857

Report data Creative Commons License
This HTML file Creative Commons License