GENERAL INFO

Title: 000087493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55858
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: -1787.66527484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9142 2.5041 -0.6055 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6583 -74.7546 -67.7969 -5.1047 3.1565 1.5182

JOB |

Energies

Energy Value Units
SCF Done: -1787.66527364 Eh
Zero-point correction 0.094212 Eh
Thermal correction to Energy 0.105144 Eh
Thermal correction to Enthalpy 0.106088 Eh
Thermal correction to Gibbs Free Energy 0.056216 Eh
Sum of electronic and zero-point Energies -1787.571062 Eh
Sum of electronic and thermal Energies -1787.560130 Eh
Sum of electronic and thermal Enthalpies -1787.559185 Eh
Sum of electronic and thermal Free Energies -1787.609058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 2.6533 0.6351 2.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5523 -71.4893 -67.2707 4.1254 2.6451 -0.0970

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