GENERAL INFO

Title: 000181387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106194
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: -1993.10541669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 -4.5108 -0.9539 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3817 -133.5160 -132.0878 -0.7354 -4.9196 3.8839

JOB |

Energies

Energy Value Units
SCF Done: -1993.10543487 Eh
Zero-point correction 0.252435 Eh
Thermal correction to Energy 0.275864 Eh
Thermal correction to Enthalpy 0.276808 Eh
Thermal correction to Gibbs Free Energy 0.195152 Eh
Sum of electronic and zero-point Energies -1992.853000 Eh
Sum of electronic and thermal Energies -1992.829571 Eh
Sum of electronic and thermal Enthalpies -1992.828627 Eh
Sum of electronic and thermal Free Energies -1992.910282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 4.1831 1.8371 4.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2441 -129.2366 -136.6130 -0.4381 6.1428 -1.8892

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