GENERAL INFO

Title: 000039664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.574382673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0713 1.2234 -2.7475 3.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5622 -83.1138 -85.8954 2.1758 -9.9161 -0.0747

JOB |

Energies

Energy Value Units
SCF Done: -993.574445398 Eh
Zero-point correction 0.186653 Eh
Thermal correction to Energy 0.199957 Eh
Thermal correction to Enthalpy 0.200902 Eh
Thermal correction to Gibbs Free Energy 0.146377 Eh
Sum of electronic and zero-point Energies -993.387793 Eh
Sum of electronic and thermal Energies -993.374488 Eh
Sum of electronic and thermal Enthalpies -993.373544 Eh
Sum of electronic and thermal Free Energies -993.428068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 -0.8281 2.9781 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7959 -82.7033 -87.3339 1.8825 9.3784 0.6261

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