GENERAL INFO

Title: 000227241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143371
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: -937.078837035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5157 -3.9849 -0.0008 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1777 -69.1964 -81.6718 5.7797 -0.0026 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -937.078816878 Eh
Zero-point correction 0.147864 Eh
Thermal correction to Energy 0.158873 Eh
Thermal correction to Enthalpy 0.159817 Eh
Thermal correction to Gibbs Free Energy 0.110033 Eh
Sum of electronic and zero-point Energies -936.930953 Eh
Sum of electronic and thermal Energies -936.919944 Eh
Sum of electronic and thermal Enthalpies -936.919000 Eh
Sum of electronic and thermal Free Energies -936.968784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6281 3.9118 0.0008 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7195 -69.2478 -81.6713 -7.6448 0.0021 0.0004

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