GENERAL INFO

Title: 000244226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl3NO3
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: -2236.78003538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8559 -0.4755 0.7426 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9789 -163.4966 -140.4287 -15.9109 -3.7811 -0.2727

JOB |

Energies

Energy Value Units
SCF Done: -2236.78004315 Eh
Zero-point correction 0.216195 Eh
Thermal correction to Energy 0.236340 Eh
Thermal correction to Enthalpy 0.237284 Eh
Thermal correction to Gibbs Free Energy 0.163333 Eh
Sum of electronic and zero-point Energies -2236.563848 Eh
Sum of electronic and thermal Energies -2236.543703 Eh
Sum of electronic and thermal Enthalpies -2236.542759 Eh
Sum of electronic and thermal Free Energies -2236.616710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6723 1.3574 -0.5638 3.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7941 -170.4153 -141.2843 16.9299 5.2435 -4.4691

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