GENERAL INFO

Title: 000086937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 1 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: -1995.22137625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8205 0.0042 -0.1717 0.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8356 -95.1178 -103.9758 -0.1110 2.2110 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -1995.22137308 Eh
Zero-point correction 0.138574 Eh
Thermal correction to Energy 0.151859 Eh
Thermal correction to Enthalpy 0.152803 Eh
Thermal correction to Gibbs Free Energy 0.094844 Eh
Sum of electronic and zero-point Energies -1995.082799 Eh
Sum of electronic and thermal Energies -1995.069514 Eh
Sum of electronic and thermal Enthalpies -1995.068570 Eh
Sum of electronic and thermal Free Energies -1995.126529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8227 -0.0058 -0.1606 0.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9375 -95.1174 -104.0427 -0.0114 -2.7353 -0.0085

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