GENERAL INFO

Title: 000075362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Cl 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: -986.627860144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6375 -1.2686 -0.1010 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6743 -65.8991 -65.9463 -4.3677 -0.4484 -0.0815

JOB |

Energies

Energy Value Units
SCF Done: -986.627853648 Eh
Zero-point correction 0.194157 Eh
Thermal correction to Energy 0.207396 Eh
Thermal correction to Enthalpy 0.208340 Eh
Thermal correction to Gibbs Free Energy 0.153497 Eh
Sum of electronic and zero-point Energies -986.433696 Eh
Sum of electronic and thermal Energies -986.420458 Eh
Sum of electronic and thermal Enthalpies -986.419514 Eh
Sum of electronic and thermal Free Energies -986.474357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6832 1.1741 -0.0007 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6078 -65.4790 -65.9343 3.4242 -0.0045 0.0006

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