GENERAL INFO

Title: 000019288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1443.62656026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -3.7197 0.0032 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5119 -83.0113 -79.3290 0.0155 -2.2777 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1443.62645764 Eh
Zero-point correction 0.142730 Eh
Thermal correction to Energy 0.155397 Eh
Thermal correction to Enthalpy 0.156341 Eh
Thermal correction to Gibbs Free Energy 0.101084 Eh
Sum of electronic and zero-point Energies -1443.483728 Eh
Sum of electronic and thermal Energies -1443.471061 Eh
Sum of electronic and thermal Enthalpies -1443.470117 Eh
Sum of electronic and thermal Free Energies -1443.525374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 3.7208 0.0057 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2370 -79.3811 -78.6054 -0.0018 2.8555 -0.0011

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