GENERAL INFO

Title: 000242718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.67114824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5531 -0.2281 -1.8253 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6707 -90.0812 -93.9824 -0.5475 -0.4056 -7.1272

JOB |

Energies

Energy Value Units
SCF Done: -1397.67113268 Eh
Zero-point correction 0.162421 Eh
Thermal correction to Energy 0.175095 Eh
Thermal correction to Enthalpy 0.176039 Eh
Thermal correction to Gibbs Free Energy 0.119562 Eh
Sum of electronic and zero-point Energies -1397.508712 Eh
Sum of electronic and thermal Energies -1397.496038 Eh
Sum of electronic and thermal Enthalpies -1397.495094 Eh
Sum of electronic and thermal Free Energies -1397.551571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4046 -0.4038 -1.9893 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7920 -85.8539 -98.8273 -0.2547 -1.2528 3.9577

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