GENERAL INFO

Title: 000087618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1943.54093849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0098 -1.3888 0.7935 4.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0675 -98.1671 -98.8804 1.1874 -0.6324 -0.6293

JOB |

Energies

Energy Value Units
SCF Done: -1943.54091774 Eh
Zero-point correction 0.190526 Eh
Thermal correction to Energy 0.203870 Eh
Thermal correction to Enthalpy 0.204815 Eh
Thermal correction to Gibbs Free Energy 0.148454 Eh
Sum of electronic and zero-point Energies -1943.350392 Eh
Sum of electronic and thermal Energies -1943.337047 Eh
Sum of electronic and thermal Enthalpies -1943.336103 Eh
Sum of electronic and thermal Free Energies -1943.392464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9906 -1.3764 -0.9041 4.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5542 -98.0206 -98.7662 0.1905 0.1042 0.7679

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