GENERAL INFO

Title: 000009006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1480.54099501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1286 2.9986 0.0011 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2759 -74.2576 -90.1140 8.2952 0.0021 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1480.54105262 Eh
Zero-point correction 0.129770 Eh
Thermal correction to Energy 0.141020 Eh
Thermal correction to Enthalpy 0.141964 Eh
Thermal correction to Gibbs Free Energy 0.090392 Eh
Sum of electronic and zero-point Energies -1480.411283 Eh
Sum of electronic and thermal Energies -1480.400032 Eh
Sum of electronic and thermal Enthalpies -1480.399088 Eh
Sum of electronic and thermal Free Energies -1480.450661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3979 2.6896 -0.0011 4.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9369 -72.2570 -90.1138 -5.4484 0.0005 -0.0040

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