GENERAL INFO

Title: 000181388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 N 2 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: -1934.02967497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4118 -0.8369 -1.7666 5.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2220 -131.8760 -136.6689 -9.7829 8.4038 -4.6448

JOB |

Energies

Energy Value Units
SCF Done: -1934.02957528 Eh
Zero-point correction 0.237503 Eh
Thermal correction to Energy 0.259942 Eh
Thermal correction to Enthalpy 0.260887 Eh
Thermal correction to Gibbs Free Energy 0.183007 Eh
Sum of electronic and zero-point Energies -1933.792073 Eh
Sum of electronic and thermal Energies -1933.769633 Eh
Sum of electronic and thermal Enthalpies -1933.768689 Eh
Sum of electronic and thermal Free Energies -1933.846568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3768 -1.4968 1.3976 5.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4246 -137.2508 -132.9370 4.2653 12.9678 3.8995

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