GENERAL INFO

Title: 000006413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1747.24079890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5576 0.0247 1.1669 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1778 -69.4996 -65.1959 -0.0158 -1.2641 0.1351

JOB |

Energies

Energy Value Units
SCF Done: -1747.24081306 Eh
Zero-point correction 0.046547 Eh
Thermal correction to Energy 0.054175 Eh
Thermal correction to Enthalpy 0.055119 Eh
Thermal correction to Gibbs Free Energy 0.012804 Eh
Sum of electronic and zero-point Energies -1747.194266 Eh
Sum of electronic and thermal Energies -1747.186638 Eh
Sum of electronic and thermal Enthalpies -1747.185694 Eh
Sum of electronic and thermal Free Energies -1747.228010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9314 -0.0143 2.3294 3.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3495 -69.5040 -62.5933 -0.0216 3.9276 -0.0516

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