GENERAL INFO

Title: 000087628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -1720.83499290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3984 0.3914 2.7008 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6869 -127.3775 -124.9432 6.1892 18.3325 3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1720.83494295 Eh
Zero-point correction 0.384225 Eh
Thermal correction to Energy 0.407744 Eh
Thermal correction to Enthalpy 0.408688 Eh
Thermal correction to Gibbs Free Energy 0.324680 Eh
Sum of electronic and zero-point Energies -1720.450718 Eh
Sum of electronic and thermal Energies -1720.427199 Eh
Sum of electronic and thermal Enthalpies -1720.426255 Eh
Sum of electronic and thermal Free Energies -1720.510263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4406 -0.8639 2.5326 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8156 -129.6125 -121.7547 -1.5009 15.5977 0.6967

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