GENERAL INFO

Title: 000031299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 2 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: -1327.09521443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4621 -0.3319 2.3139 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0597 -65.7090 -54.6160 -0.9310 -3.1229 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -1327.09524883 Eh
Zero-point correction 0.082342 Eh
Thermal correction to Energy 0.091300 Eh
Thermal correction to Enthalpy 0.092244 Eh
Thermal correction to Gibbs Free Energy 0.047535 Eh
Sum of electronic and zero-point Energies -1327.012906 Eh
Sum of electronic and thermal Energies -1327.003949 Eh
Sum of electronic and thermal Enthalpies -1327.003005 Eh
Sum of electronic and thermal Free Energies -1327.047714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8436 -0.0166 1.6369 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3762 -65.8164 -53.4843 -0.0332 -1.4221 -0.0062

Report data Creative Commons License
This HTML file Creative Commons License