GENERAL INFO

Title: 000206190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.40503491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 -0.3305 0.1121 0.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5738 -83.0008 -92.0383 -17.6474 6.5376 -3.0397

JOB |

Energies

Energy Value Units
SCF Done: -1030.40503337 Eh
Zero-point correction 0.171448 Eh
Thermal correction to Energy 0.182686 Eh
Thermal correction to Enthalpy 0.183631 Eh
Thermal correction to Gibbs Free Energy 0.132596 Eh
Sum of electronic and zero-point Energies -1030.233585 Eh
Sum of electronic and thermal Energies -1030.222347 Eh
Sum of electronic and thermal Enthalpies -1030.221403 Eh
Sum of electronic and thermal Free Energies -1030.272437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -0.2980 0.0293 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6936 -78.3915 -92.9216 17.2753 -0.0748 -0.0140

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