GENERAL INFO

Title: 000267882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3O2
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: -2106.45221099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 -0.7951 1.1900 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1604 -125.2392 -137.3025 -3.6457 4.4837 -5.7227

JOB |

Energies

Energy Value Units
SCF Done: -2106.45214059 Eh
Zero-point correction 0.195898 Eh
Thermal correction to Energy 0.213129 Eh
Thermal correction to Enthalpy 0.214073 Eh
Thermal correction to Gibbs Free Energy 0.148876 Eh
Sum of electronic and zero-point Energies -2106.256242 Eh
Sum of electronic and thermal Energies -2106.239012 Eh
Sum of electronic and thermal Enthalpies -2106.238067 Eh
Sum of electronic and thermal Free Energies -2106.303264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6175 0.7230 1.1384 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6525 -123.9085 -137.7703 2.2966 -2.5480 6.2441

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