GENERAL INFO

Title: 000241454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl2NO
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: -1359.60995825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1945 -0.1993 -0.2859 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6939 -92.1174 -85.7450 -6.8460 -5.9416 5.8558

JOB |

Energies

Energy Value Units
SCF Done: -1359.60990855 Eh
Zero-point correction 0.155219 Eh
Thermal correction to Energy 0.167648 Eh
Thermal correction to Enthalpy 0.168592 Eh
Thermal correction to Gibbs Free Energy 0.115257 Eh
Sum of electronic and zero-point Energies -1359.454689 Eh
Sum of electronic and thermal Energies -1359.442260 Eh
Sum of electronic and thermal Enthalpies -1359.441316 Eh
Sum of electronic and thermal Free Energies -1359.494651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1791 0.2351 0.4051 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5250 -93.3891 -83.8782 5.7463 6.9377 5.0238

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