GENERAL INFO

Title: 000148664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -2049.92449516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2893 -2.8947 1.0253 3.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7947 -140.9158 -125.0328 -10.8063 2.2862 -0.6511

JOB |

Energies

Energy Value Units
SCF Done: -2049.92447897 Eh
Zero-point correction 0.240345 Eh
Thermal correction to Energy 0.259607 Eh
Thermal correction to Enthalpy 0.260551 Eh
Thermal correction to Gibbs Free Energy 0.186764 Eh
Sum of electronic and zero-point Energies -2049.684134 Eh
Sum of electronic and thermal Energies -2049.664872 Eh
Sum of electronic and thermal Enthalpies -2049.663928 Eh
Sum of electronic and thermal Free Energies -2049.737715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 2.8627 -1.1329 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5118 -141.9794 -125.0407 9.7863 -1.7178 -0.0428

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