GENERAL INFO

Title: 000212138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl3N2O2
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: -2218.14896635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2520 2.6634 -3.1060 4.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2656 -152.2468 -146.7143 9.5686 3.7714 -1.4650

JOB |

Energies

Energy Value Units
SCF Done: -2218.14896953 Eh
Zero-point correction 0.250497 Eh
Thermal correction to Energy 0.272427 Eh
Thermal correction to Enthalpy 0.273371 Eh
Thermal correction to Gibbs Free Energy 0.193783 Eh
Sum of electronic and zero-point Energies -2217.898473 Eh
Sum of electronic and thermal Energies -2217.876542 Eh
Sum of electronic and thermal Enthalpies -2217.875598 Eh
Sum of electronic and thermal Free Energies -2217.955186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 -2.5137 3.2664 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2241 -146.7967 -148.1048 -5.1807 -8.8384 -2.7384

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