GENERAL INFO

Title: 000139432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Cl 2 N 2 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: -1478.13518161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.4248 0.0004 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3495 -80.8896 -82.7282 0.0007 -1.3075 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1478.13509032 Eh
Zero-point correction 0.166407 Eh
Thermal correction to Energy 0.180078 Eh
Thermal correction to Enthalpy 0.181022 Eh
Thermal correction to Gibbs Free Energy 0.125570 Eh
Sum of electronic and zero-point Energies -1477.968683 Eh
Sum of electronic and thermal Energies -1477.955012 Eh
Sum of electronic and thermal Enthalpies -1477.954068 Eh
Sum of electronic and thermal Free Energies -1478.009521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.4246 0.0000 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7955 -79.4066 -82.2836 -0.0001 2.8199 0.0000

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