GENERAL INFO

Title: 000167461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 3 N 2 O 1
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: -2258.37564290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3686 -4.6869 -0.5225 4.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9851 -173.8650 -155.2965 -30.3085 -7.6157 4.9041

JOB |

Energies

Energy Value Units
SCF Done: -2258.37563896 Eh
Zero-point correction 0.287205 Eh
Thermal correction to Energy 0.309239 Eh
Thermal correction to Enthalpy 0.310183 Eh
Thermal correction to Gibbs Free Energy 0.230678 Eh
Sum of electronic and zero-point Energies -2258.088434 Eh
Sum of electronic and thermal Energies -2258.066400 Eh
Sum of electronic and thermal Enthalpies -2258.065456 Eh
Sum of electronic and thermal Free Energies -2258.144961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1533 -4.7181 0.2869 4.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1725 -180.2778 -157.5019 -30.6717 -3.1019 7.7519

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