GENERAL INFO

Title: 000011367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 2
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: -1472.79246394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2264 -3.2659 0.8667 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4647 -87.5414 -97.1796 16.4604 4.5529 6.4764

JOB |

Energies

Energy Value Units
SCF Done: -1472.79245310 Eh
Zero-point correction 0.164717 Eh
Thermal correction to Energy 0.178656 Eh
Thermal correction to Enthalpy 0.179600 Eh
Thermal correction to Gibbs Free Energy 0.122227 Eh
Sum of electronic and zero-point Energies -1472.627736 Eh
Sum of electronic and thermal Energies -1472.613797 Eh
Sum of electronic and thermal Enthalpies -1472.612853 Eh
Sum of electronic and thermal Free Energies -1472.670226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 3.3648 -0.0899 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5271 -91.5477 -92.9908 12.1851 -8.8624 -8.1182

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