GENERAL INFO

Title: 000246799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2N3O3
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: -1735.77557447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0792 3.4911 0.9641 7.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9861 -138.1561 -123.1789 -4.9148 1.7320 0.4661

JOB |

Energies

Energy Value Units
SCF Done: -1735.77554151 Eh
Zero-point correction 0.237305 Eh
Thermal correction to Energy 0.256434 Eh
Thermal correction to Enthalpy 0.257378 Eh
Thermal correction to Gibbs Free Energy 0.185156 Eh
Sum of electronic and zero-point Energies -1735.538237 Eh
Sum of electronic and thermal Energies -1735.519108 Eh
Sum of electronic and thermal Enthalpies -1735.518164 Eh
Sum of electronic and thermal Free Energies -1735.590385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0115 3.6110 -0.9466 7.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8816 -138.5875 -123.1407 1.0645 0.2002 0.6939

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