GENERAL INFO

Title: 000150673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -2123.65598845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4873 -2.3205 -0.0168 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5432 -141.9247 -137.2345 17.0343 0.0911 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -2123.65600145 Eh
Zero-point correction 0.205363 Eh
Thermal correction to Energy 0.223785 Eh
Thermal correction to Enthalpy 0.224729 Eh
Thermal correction to Gibbs Free Energy 0.154154 Eh
Sum of electronic and zero-point Energies -2123.450638 Eh
Sum of electronic and thermal Energies -2123.432216 Eh
Sum of electronic and thermal Enthalpies -2123.431272 Eh
Sum of electronic and thermal Free Energies -2123.501848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5571 0.0189 -2.2426 3.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1292 -137.2337 -142.6926 -0.1179 17.1971 0.0324

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