GENERAL INFO

Title: 000137229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 3 O 1 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: -1823.62488208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2867 -0.8344 0.2333 3.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5974 -73.8558 -73.6425 -1.9269 0.5614 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -1823.62489127 Eh
Zero-point correction 0.074089 Eh
Thermal correction to Energy 0.084342 Eh
Thermal correction to Enthalpy 0.085286 Eh
Thermal correction to Gibbs Free Energy 0.035249 Eh
Sum of electronic and zero-point Energies -1823.550802 Eh
Sum of electronic and thermal Energies -1823.540549 Eh
Sum of electronic and thermal Enthalpies -1823.539605 Eh
Sum of electronic and thermal Free Energies -1823.589642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3004 -0.8123 0.0040 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9803 -74.0486 -73.6270 2.1125 0.0019 0.0193

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