GENERAL INFO

Title: 000225107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl3NO2
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: -2086.77418703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4440 -2.0526 0.7712 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2624 -130.3845 -129.7130 18.8724 0.4819 -2.7453

JOB |

Energies

Energy Value Units
SCF Done: -2086.77408363 Eh
Zero-point correction 0.222874 Eh
Thermal correction to Energy 0.241380 Eh
Thermal correction to Enthalpy 0.242325 Eh
Thermal correction to Gibbs Free Energy 0.174193 Eh
Sum of electronic and zero-point Energies -2086.551210 Eh
Sum of electronic and thermal Energies -2086.532703 Eh
Sum of electronic and thermal Enthalpies -2086.531759 Eh
Sum of electronic and thermal Free Energies -2086.599890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2305 -2.2020 0.7280 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4282 -127.4537 -129.7785 20.2782 0.5443 -2.3382

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