GENERAL INFO

Title: 000116616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 2 N 2 Si 3
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: -2520.77112394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5989 -2.2017 5.5065 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4397 -164.5987 -180.4188 3.0687 -4.0783 2.2889

JOB |

Energies

Energy Value Units
SCF Done: -2520.77101522 Eh
Zero-point correction 0.364283 Eh
Thermal correction to Energy 0.392694 Eh
Thermal correction to Enthalpy 0.393638 Eh
Thermal correction to Gibbs Free Energy 0.301049 Eh
Sum of electronic and zero-point Energies -2520.406733 Eh
Sum of electronic and thermal Energies -2520.378321 Eh
Sum of electronic and thermal Enthalpies -2520.377377 Eh
Sum of electronic and thermal Free Energies -2520.469966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9832 -1.0696 -5.7837 5.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1970 -164.8383 -176.9258 -1.8534 -2.7170 0.0775

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