GENERAL INFO

Title: 000184749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 3 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: -2452.48318930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -2.0696 1.7988 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2356 -149.4532 -151.1107 8.6420 -0.4999 -2.8833

JOB |

Energies

Energy Value Units
SCF Done: -2452.48320075 Eh
Zero-point correction 0.242679 Eh
Thermal correction to Energy 0.267469 Eh
Thermal correction to Enthalpy 0.268413 Eh
Thermal correction to Gibbs Free Energy 0.182413 Eh
Sum of electronic and zero-point Energies -2452.240521 Eh
Sum of electronic and thermal Energies -2452.215732 Eh
Sum of electronic and thermal Enthalpies -2452.214788 Eh
Sum of electronic and thermal Free Energies -2452.300788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5743 -0.5405 -2.6709 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8926 -152.6065 -147.9489 -4.6550 -8.2911 0.9198

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