GENERAL INFO

Title: 000075385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 Cl 2 O 1 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: -1811.76221257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 -0.0017 1.3667 1.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4697 -102.2008 -93.3114 14.6811 -0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1811.76223301 Eh
Zero-point correction 0.208542 Eh
Thermal correction to Energy 0.227374 Eh
Thermal correction to Enthalpy 0.228318 Eh
Thermal correction to Gibbs Free Energy 0.156295 Eh
Sum of electronic and zero-point Energies -1811.553691 Eh
Sum of electronic and thermal Energies -1811.534859 Eh
Sum of electronic and thermal Enthalpies -1811.533915 Eh
Sum of electronic and thermal Free Energies -1811.605938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 0.0017 -1.3679 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4023 -95.2629 -93.5611 -14.1467 -0.0004 0.0008

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