GENERAL INFO

Title: 000153455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 3 N 2 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: -2142.07210364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7019 -4.3055 -1.6684 4.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4179 -159.2281 -146.4013 -9.7416 2.4616 -2.8515

JOB |

Energies

Energy Value Units
SCF Done: -2142.07210109 Eh
Zero-point correction 0.240645 Eh
Thermal correction to Energy 0.260686 Eh
Thermal correction to Enthalpy 0.261630 Eh
Thermal correction to Gibbs Free Energy 0.187274 Eh
Sum of electronic and zero-point Energies -2141.831456 Eh
Sum of electronic and thermal Energies -2141.811415 Eh
Sum of electronic and thermal Enthalpies -2141.810471 Eh
Sum of electronic and thermal Free Energies -2141.884827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4984 4.6824 -0.2118 4.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6804 -162.1206 -145.7301 -9.6839 -5.6729 -3.0436

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