GENERAL INFO

Title: 000118481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 7 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: -3738.17134601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5170 -0.0168 -0.0257 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5063 -139.8219 -139.5879 -0.0028 -1.0638 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -3738.17134864 Eh
Zero-point correction 0.055116 Eh
Thermal correction to Energy 0.070085 Eh
Thermal correction to Enthalpy 0.071029 Eh
Thermal correction to Gibbs Free Energy 0.010620 Eh
Sum of electronic and zero-point Energies -3738.116233 Eh
Sum of electronic and thermal Energies -3738.101264 Eh
Sum of electronic and thermal Enthalpies -3738.100320 Eh
Sum of electronic and thermal Free Energies -3738.160728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5170 -0.0001 -0.0297 3.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8766 -139.8218 -139.5531 0.0045 1.1588 -0.0002

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