GENERAL INFO

Title: 000070616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1381.16325869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 0.1951 -2.3232 2.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3598 -66.6047 -60.9598 -2.8165 -0.1884 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1381.16325780 Eh
Zero-point correction 0.075297 Eh
Thermal correction to Energy 0.084495 Eh
Thermal correction to Enthalpy 0.085440 Eh
Thermal correction to Gibbs Free Energy 0.038675 Eh
Sum of electronic and zero-point Energies -1381.087960 Eh
Sum of electronic and thermal Energies -1381.078762 Eh
Sum of electronic and thermal Enthalpies -1381.077818 Eh
Sum of electronic and thermal Free Energies -1381.124583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 0.2704 2.3397 2.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6303 -67.0602 -61.0345 4.3857 2.3119 -0.3049

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