GENERAL INFO

Title: 000298329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO
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: -935.919368876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7114 -0.7749 0.0002 4.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7313 -70.4954 -79.2801 7.3115 0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -935.919339963 Eh
Zero-point correction 0.128246 Eh
Thermal correction to Energy 0.137431 Eh
Thermal correction to Enthalpy 0.138375 Eh
Thermal correction to Gibbs Free Energy 0.093349 Eh
Sum of electronic and zero-point Energies -935.791094 Eh
Sum of electronic and thermal Energies -935.781909 Eh
Sum of electronic and thermal Enthalpies -935.780964 Eh
Sum of electronic and thermal Free Energies -935.825991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7725 0.1504 -0.0002 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1475 -73.7742 -79.2800 -10.1793 0.0011 0.0004

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