GENERAL INFO

Title: 000140450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72704
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: -899.045600613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1844 1.5909 0.0558 2.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6165 -72.3597 -74.2981 -12.5393 0.1612 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -899.045566490 Eh
Zero-point correction 0.142440 Eh
Thermal correction to Energy 0.153038 Eh
Thermal correction to Enthalpy 0.153982 Eh
Thermal correction to Gibbs Free Energy 0.104439 Eh
Sum of electronic and zero-point Energies -898.903126 Eh
Sum of electronic and thermal Energies -898.892529 Eh
Sum of electronic and thermal Enthalpies -898.891585 Eh
Sum of electronic and thermal Free Energies -898.941128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 1.7637 0.0615 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4746 -75.3614 -74.2967 -12.3480 0.1747 -0.0157

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