GENERAL INFO

Title: 000077536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47964
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: -1327.07340752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8878 -1.3508 1.1187 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7764 -62.2951 -56.0074 0.2567 -0.6138 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -1327.07345234 Eh
Zero-point correction 0.081147 Eh
Thermal correction to Energy 0.089585 Eh
Thermal correction to Enthalpy 0.090529 Eh
Thermal correction to Gibbs Free Energy 0.046037 Eh
Sum of electronic and zero-point Energies -1326.992306 Eh
Sum of electronic and thermal Energies -1326.983868 Eh
Sum of electronic and thermal Enthalpies -1326.982923 Eh
Sum of electronic and thermal Free Energies -1327.027415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 -1.9412 0.7824 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4928 -61.4439 -56.3578 -0.8641 -0.2517 -1.4444

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