GENERAL INFO

Title: 000184742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112250
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: -1993.10321624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1065 -0.1866 -3.0579 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2348 -135.6461 -135.7251 16.8593 2.2748 -0.9500

JOB |

Energies

Energy Value Units
SCF Done: -1993.10324651 Eh
Zero-point correction 0.252089 Eh
Thermal correction to Energy 0.275580 Eh
Thermal correction to Enthalpy 0.276524 Eh
Thermal correction to Gibbs Free Energy 0.194868 Eh
Sum of electronic and zero-point Energies -1992.851157 Eh
Sum of electronic and thermal Energies -1992.827667 Eh
Sum of electronic and thermal Enthalpies -1992.826722 Eh
Sum of electronic and thermal Free Energies -1992.908379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 -2.1383 2.0117 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3383 -135.3061 -133.6580 -11.2830 -10.2239 1.4528

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