GENERAL INFO

Title: 000070650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 2 Si 2
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: -1888.85567422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 4.1310 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7126 -114.6724 -118.6971 19.8438 -0.0009 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1888.85561618 Eh
Zero-point correction 0.230495 Eh
Thermal correction to Energy 0.248992 Eh
Thermal correction to Enthalpy 0.249936 Eh
Thermal correction to Gibbs Free Energy 0.181422 Eh
Sum of electronic and zero-point Energies -1888.625121 Eh
Sum of electronic and thermal Energies -1888.606624 Eh
Sum of electronic and thermal Enthalpies -1888.605680 Eh
Sum of electronic and thermal Free Energies -1888.674194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 4.1310 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6835 -108.6974 -118.5458 18.7573 0.0011 -0.0010

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