GENERAL INFO

Title: 000105842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 2 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: -1422.85392262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 4.4340 -0.4745 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2025 -77.5605 -76.5863 -0.7880 2.9026 -2.6145

JOB |

Energies

Energy Value Units
SCF Done: -1422.85398111 Eh
Zero-point correction 0.150094 Eh
Thermal correction to Energy 0.162388 Eh
Thermal correction to Enthalpy 0.163332 Eh
Thermal correction to Gibbs Free Energy 0.110880 Eh
Sum of electronic and zero-point Energies -1422.703887 Eh
Sum of electronic and thermal Energies -1422.691593 Eh
Sum of electronic and thermal Enthalpies -1422.690649 Eh
Sum of electronic and thermal Free Energies -1422.743101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1922 1.4916 -0.8195 4.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8402 -68.4686 -75.2890 -4.1223 -0.7436 -4.9036

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