GENERAL INFO

Title: 000218312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl3N2O
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: -2030.08259303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5750 4.1554 0.6004 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8387 -128.4998 -144.5086 8.3195 -3.9869 -7.5414

JOB |

Energies

Energy Value Units
SCF Done: -2030.08257386 Eh
Zero-point correction 0.253536 Eh
Thermal correction to Energy 0.272892 Eh
Thermal correction to Enthalpy 0.273836 Eh
Thermal correction to Gibbs Free Energy 0.200088 Eh
Sum of electronic and zero-point Energies -2029.829038 Eh
Sum of electronic and thermal Energies -2029.809682 Eh
Sum of electronic and thermal Enthalpies -2029.808738 Eh
Sum of electronic and thermal Free Energies -2029.882486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 2.7960 2.9531 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1164 -145.4545 -125.2082 -2.7780 -6.5836 8.3593

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