GENERAL INFO

Title: 000075781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 8 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: -4045.28436280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -0.9250 0.0004 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0816 -127.9530 -127.3470 0.0477 0.0289 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -4045.28436234 Eh
Zero-point correction 0.020351 Eh
Thermal correction to Energy 0.035526 Eh
Thermal correction to Enthalpy 0.036470 Eh
Thermal correction to Gibbs Free Energy -0.025580 Eh
Sum of electronic and zero-point Energies -4045.264011 Eh
Sum of electronic and thermal Energies -4045.248836 Eh
Sum of electronic and thermal Enthalpies -4045.247892 Eh
Sum of electronic and thermal Free Energies -4045.309942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.9250 -0.0063 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0816 -127.8932 -127.3467 -0.0479 0.0285 0.0226

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