GENERAL INFO

Title: 000150510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 3 N 1 O 2
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: -2046.27080663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2638 0.6002 -2.0209 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7166 -126.4072 -119.1087 -5.7329 2.5552 1.5366

JOB |

Energies

Energy Value Units
SCF Done: -2046.27080452 Eh
Zero-point correction 0.171495 Eh
Thermal correction to Energy 0.188506 Eh
Thermal correction to Enthalpy 0.189450 Eh
Thermal correction to Gibbs Free Energy 0.123147 Eh
Sum of electronic and zero-point Energies -2046.099309 Eh
Sum of electronic and thermal Energies -2046.082299 Eh
Sum of electronic and thermal Enthalpies -2046.081354 Eh
Sum of electronic and thermal Free Energies -2046.147657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2411 0.5677 2.0443 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6628 -126.4810 -119.1946 5.8163 3.5318 -1.6066

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