GENERAL INFO

Title: 000244027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO
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: -937.067202190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1903 -0.7979 -0.0432 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5551 -74.2388 -78.2940 2.6927 0.1663 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -937.067201265 Eh
Zero-point correction 0.149319 Eh
Thermal correction to Energy 0.159589 Eh
Thermal correction to Enthalpy 0.160533 Eh
Thermal correction to Gibbs Free Energy 0.112129 Eh
Sum of electronic and zero-point Energies -936.917882 Eh
Sum of electronic and thermal Energies -936.907612 Eh
Sum of electronic and thermal Enthalpies -936.906668 Eh
Sum of electronic and thermal Free Energies -936.955073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1975 -0.7697 0.0012 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1206 -74.3246 -78.3039 2.8355 -0.0026 0.0085

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