GENERAL INFO

Title: 000236443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2NO3
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: -1623.92518834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0203 3.8482 -0.4533 4.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7967 -119.7739 -114.6581 -0.6342 2.1571 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -1623.92511036 Eh
Zero-point correction 0.178679 Eh
Thermal correction to Energy 0.193719 Eh
Thermal correction to Enthalpy 0.194663 Eh
Thermal correction to Gibbs Free Energy 0.134292 Eh
Sum of electronic and zero-point Energies -1623.746431 Eh
Sum of electronic and thermal Energies -1623.731391 Eh
Sum of electronic and thermal Enthalpies -1623.730447 Eh
Sum of electronic and thermal Free Energies -1623.790818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -3.6080 2.1178 4.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1789 -121.2121 -113.0731 2.0898 -5.8226 1.3513

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