GENERAL INFO

Title: 000086652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 3 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: -1786.50205957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7736 0.5667 -0.1300 4.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3719 -72.3674 -75.6434 -0.1144 0.0172 -0.7466

JOB |

Energies

Energy Value Units
SCF Done: -1786.50207317 Eh
Zero-point correction 0.074237 Eh
Thermal correction to Energy 0.083435 Eh
Thermal correction to Enthalpy 0.084379 Eh
Thermal correction to Gibbs Free Energy 0.038296 Eh
Sum of electronic and zero-point Energies -1786.427836 Eh
Sum of electronic and thermal Energies -1786.418639 Eh
Sum of electronic and thermal Enthalpies -1786.417694 Eh
Sum of electronic and thermal Free Energies -1786.463777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7588 0.6918 -0.0033 4.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5907 -72.0850 -75.8058 0.8183 -0.0055 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License