GENERAL INFO

Title: 000069863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49582
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: -1939.94721798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1464 -0.0001 -1.8240 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4657 -90.5755 -96.6207 -0.0003 -5.1620 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1939.94720481 Eh
Zero-point correction 0.122024 Eh
Thermal correction to Energy 0.134016 Eh
Thermal correction to Enthalpy 0.134960 Eh
Thermal correction to Gibbs Free Energy 0.081044 Eh
Sum of electronic and zero-point Energies -1939.825181 Eh
Sum of electronic and thermal Energies -1939.813189 Eh
Sum of electronic and thermal Enthalpies -1939.812245 Eh
Sum of electronic and thermal Free Energies -1939.866161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1266 0.0000 -1.8579 3.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8687 -90.5757 -96.1780 0.0000 -3.0952 -0.0001

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