GENERAL INFO

Title: 000176528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 3 N 2 O 3
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: -2255.32411542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 0.5811 0.1254 0.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8445 -161.6402 -146.9216 8.5037 2.4801 -3.7139

JOB |

Energies

Energy Value Units
SCF Done: -2255.32410335 Eh
Zero-point correction 0.248630 Eh
Thermal correction to Energy 0.270333 Eh
Thermal correction to Enthalpy 0.271278 Eh
Thermal correction to Gibbs Free Energy 0.195919 Eh
Sum of electronic and zero-point Energies -2255.075474 Eh
Sum of electronic and thermal Energies -2255.053770 Eh
Sum of electronic and thermal Enthalpies -2255.052826 Eh
Sum of electronic and thermal Free Energies -2255.128184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -0.5575 -0.1921 0.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7193 -159.5830 -147.9049 -7.6395 -3.4868 -5.0169

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