GENERAL INFO

Title: 000073786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 5 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: -2627.95901669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6838 -0.0099 1.3531 1.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8557 -86.4386 -82.9157 0.0081 -1.7254 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -2627.95901259 Eh
Zero-point correction 0.023645 Eh
Thermal correction to Energy 0.033359 Eh
Thermal correction to Enthalpy 0.034303 Eh
Thermal correction to Gibbs Free Energy -0.014423 Eh
Sum of electronic and zero-point Energies -2627.935367 Eh
Sum of electronic and thermal Energies -2627.925654 Eh
Sum of electronic and thermal Enthalpies -2627.924710 Eh
Sum of electronic and thermal Free Energies -2627.973436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6091 0.0039 -1.3882 1.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9391 -86.4389 -82.5997 0.0022 1.6374 -0.0087

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