GENERAL INFO

Title: 000184743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 3 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: -1993.10878028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6994 -3.5525 0.1938 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5641 -133.9795 -138.0481 6.0055 0.9689 0.7230

JOB |

Energies

Energy Value Units
SCF Done: -1993.10881754 Eh
Zero-point correction 0.252213 Eh
Thermal correction to Energy 0.275697 Eh
Thermal correction to Enthalpy 0.276641 Eh
Thermal correction to Gibbs Free Energy 0.195034 Eh
Sum of electronic and zero-point Energies -1992.856605 Eh
Sum of electronic and thermal Energies -1992.833120 Eh
Sum of electronic and thermal Enthalpies -1992.832176 Eh
Sum of electronic and thermal Free Energies -1992.913783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -1.9767 -2.9513 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0502 -136.0986 -136.3158 -3.3234 -6.5911 1.9364

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