GENERAL INFO

Title: 000082234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1787.70522550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0430 0.3281 -3.1535 3.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1161 -75.0064 -69.4886 -0.0960 -3.7867 -1.5044

JOB |

Energies

Energy Value Units
SCF Done: -1787.70523071 Eh
Zero-point correction 0.096833 Eh
Thermal correction to Energy 0.107376 Eh
Thermal correction to Enthalpy 0.108320 Eh
Thermal correction to Gibbs Free Energy 0.058450 Eh
Sum of electronic and zero-point Energies -1787.608398 Eh
Sum of electronic and thermal Energies -1787.597854 Eh
Sum of electronic and thermal Enthalpies -1787.596910 Eh
Sum of electronic and thermal Free Energies -1787.646781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0887 -0.1392 3.1665 3.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1982 -75.3293 -68.1078 0.7373 -3.2483 0.5487

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