GENERAL INFO

Title: 000026740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 Cl 2 N 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: -1791.87279104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7751 3.2656 -1.9932 4.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6567 -105.0102 -96.2716 -1.7255 0.6729 4.6261

JOB |

Energies

Energy Value Units
SCF Done: -1791.87272336 Eh
Zero-point correction 0.220729 Eh
Thermal correction to Energy 0.239443 Eh
Thermal correction to Enthalpy 0.240388 Eh
Thermal correction to Gibbs Free Energy 0.172008 Eh
Sum of electronic and zero-point Energies -1791.651994 Eh
Sum of electronic and thermal Energies -1791.633280 Eh
Sum of electronic and thermal Enthalpies -1791.632336 Eh
Sum of electronic and thermal Free Energies -1791.700715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4320 -3.1045 -0.9541 4.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0745 -103.9804 -94.4260 -1.2465 -0.8665 0.8806

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