GENERAL INFO

Title: 000007867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1786.50048834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -0.4454 -1.4774 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3590 -72.6343 -72.9053 0.5671 0.2614 -0.6123

JOB |

Energies

Energy Value Units
SCF Done: -1786.50045704 Eh
Zero-point correction 0.074647 Eh
Thermal correction to Energy 0.084447 Eh
Thermal correction to Enthalpy 0.085392 Eh
Thermal correction to Gibbs Free Energy 0.037144 Eh
Sum of electronic and zero-point Energies -1786.425810 Eh
Sum of electronic and thermal Energies -1786.416010 Eh
Sum of electronic and thermal Enthalpies -1786.415065 Eh
Sum of electronic and thermal Free Energies -1786.463313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 0.0581 -1.9119 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3465 -72.3529 -72.5789 0.3033 1.1027 0.4630

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