GENERAL INFO

Title: 000184740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 3 N 1 O 2 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: -2338.09900056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8600 4.4378 1.3544 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1576 -151.9676 -141.1063 12.7082 -13.3217 8.9305

JOB |

Energies

Energy Value Units
SCF Done: -2338.09894403 Eh
Zero-point correction 0.210484 Eh
Thermal correction to Energy 0.233060 Eh
Thermal correction to Enthalpy 0.234004 Eh
Thermal correction to Gibbs Free Energy 0.154892 Eh
Sum of electronic and zero-point Energies -2337.888460 Eh
Sum of electronic and thermal Energies -2337.865884 Eh
Sum of electronic and thermal Enthalpies -2337.864940 Eh
Sum of electronic and thermal Free Energies -2337.944052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8677 4.2817 -0.6714 4.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2303 -143.0984 -151.7520 0.0262 -13.4324 13.5994

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