GENERAL INFO

Title: 000024142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1826.97804870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7671 -1.3568 -0.0277 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8509 -80.8374 -81.5073 0.2103 -0.0312 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1826.97807690 Eh
Zero-point correction 0.126123 Eh
Thermal correction to Energy 0.137812 Eh
Thermal correction to Enthalpy 0.138756 Eh
Thermal correction to Gibbs Free Energy 0.086196 Eh
Sum of electronic and zero-point Energies -1826.851954 Eh
Sum of electronic and thermal Energies -1826.840265 Eh
Sum of electronic and thermal Enthalpies -1826.839321 Eh
Sum of electronic and thermal Free Energies -1826.891881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7194 -0.0117 1.4831 4.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9271 -81.5071 -80.5000 -0.0115 1.4689 -0.0049

Report data Creative Commons License
This HTML file Creative Commons License