GENERAL INFO

Title: 000113589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 1
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: -899.051643176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8746 0.1126 -2.9163 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6697 -69.6472 -72.5871 -3.9479 -8.9634 0.7917

JOB |

Energies

Energy Value Units
SCF Done: -899.051663534 Eh
Zero-point correction 0.142662 Eh
Thermal correction to Energy 0.153249 Eh
Thermal correction to Enthalpy 0.154193 Eh
Thermal correction to Gibbs Free Energy 0.106024 Eh
Sum of electronic and zero-point Energies -898.909002 Eh
Sum of electronic and thermal Energies -898.898415 Eh
Sum of electronic and thermal Enthalpies -898.897471 Eh
Sum of electronic and thermal Free Energies -898.945639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5653 -1.6402 3.0037 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4408 -68.4779 -74.1774 -6.0015 -3.1672 6.8831

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