GENERAL INFO

Title: 000219435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO2
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: -1512.06753501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5623 -0.0269 -0.3881 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3175 -111.6092 -93.6156 6.2759 -4.6740 4.6373

JOB |

Energies

Energy Value Units
SCF Done: -1512.06747435 Eh
Zero-point correction 0.193603 Eh
Thermal correction to Energy 0.208897 Eh
Thermal correction to Enthalpy 0.209841 Eh
Thermal correction to Gibbs Free Energy 0.145648 Eh
Sum of electronic and zero-point Energies -1511.873872 Eh
Sum of electronic and thermal Energies -1511.858577 Eh
Sum of electronic and thermal Enthalpies -1511.857633 Eh
Sum of electronic and thermal Free Energies -1511.921827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5598 -0.3433 -0.2314 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2713 -109.4968 -93.8374 -6.8563 1.8981 5.9721

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