GENERAL INFO

Title: 000087412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 2 N 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: -1383.60558643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3277 2.9321 -0.8475 4.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5156 -62.6629 -71.8227 -4.5485 1.8613 -1.8670

JOB |

Energies

Energy Value Units
SCF Done: -1383.60553759 Eh
Zero-point correction 0.121754 Eh
Thermal correction to Energy 0.132735 Eh
Thermal correction to Enthalpy 0.133679 Eh
Thermal correction to Gibbs Free Energy 0.084185 Eh
Sum of electronic and zero-point Energies -1383.483783 Eh
Sum of electronic and thermal Energies -1383.472803 Eh
Sum of electronic and thermal Enthalpies -1383.471859 Eh
Sum of electronic and thermal Free Energies -1383.521352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9040 -0.8246 2.1146 4.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4263 -69.8814 -62.2395 0.4805 -2.7574 -4.7655

Report data Creative Commons License
This HTML file Creative Commons License