GENERAL INFO

Title: 000083734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1711.26424631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 4.8228 0.5338 4.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4260 -120.4871 -120.3327 3.4218 -3.9042 -0.3429

JOB |

Energies

Energy Value Units
SCF Done: -1711.26424336 Eh
Zero-point correction 0.209168 Eh
Thermal correction to Energy 0.225582 Eh
Thermal correction to Enthalpy 0.226526 Eh
Thermal correction to Gibbs Free Energy 0.160968 Eh
Sum of electronic and zero-point Energies -1711.055076 Eh
Sum of electronic and thermal Energies -1711.038662 Eh
Sum of electronic and thermal Enthalpies -1711.037717 Eh
Sum of electronic and thermal Free Energies -1711.103276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 -4.7345 0.0086 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6714 -115.8135 -120.4660 -4.4232 3.5288 -0.3093

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