GENERAL INFO

Title: 000069697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 3 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: -1939.94696958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4211 -0.0664 -0.0472 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4054 -90.1993 -100.0601 -0.2802 0.2905 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1939.94696872 Eh
Zero-point correction 0.120978 Eh
Thermal correction to Energy 0.132732 Eh
Thermal correction to Enthalpy 0.133676 Eh
Thermal correction to Gibbs Free Energy 0.081034 Eh
Sum of electronic and zero-point Energies -1939.825990 Eh
Sum of electronic and thermal Energies -1939.814237 Eh
Sum of electronic and thermal Enthalpies -1939.813292 Eh
Sum of electronic and thermal Free Energies -1939.865935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4213 0.0089 -0.0622 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9391 -90.1941 -100.0586 -0.2078 -0.3475 0.0018

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