GENERAL INFO

Title: 000094624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 3 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: -1736.77395814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1421 0.7507 -0.2609 5.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2689 -131.3121 -133.4948 3.5570 -7.8637 1.3946

JOB |

Energies

Energy Value Units
SCF Done: -1736.77398058 Eh
Zero-point correction 0.244537 Eh
Thermal correction to Energy 0.263153 Eh
Thermal correction to Enthalpy 0.264097 Eh
Thermal correction to Gibbs Free Energy 0.195871 Eh
Sum of electronic and zero-point Energies -1736.529444 Eh
Sum of electronic and thermal Energies -1736.510827 Eh
Sum of electronic and thermal Enthalpies -1736.509883 Eh
Sum of electronic and thermal Free Energies -1736.578110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1450 -0.6729 -0.3845 5.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2389 -130.7291 -133.9782 1.7367 8.3337 -1.0523

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