GENERAL INFO

Title: 000247827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150981
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: -935.867789350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2745 1.1436 -0.0001 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1143 -70.6676 -79.5136 -3.5951 0.0004 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -935.867787897 Eh
Zero-point correction 0.126465 Eh
Thermal correction to Energy 0.135969 Eh
Thermal correction to Enthalpy 0.136913 Eh
Thermal correction to Gibbs Free Energy 0.090349 Eh
Sum of electronic and zero-point Energies -935.741323 Eh
Sum of electronic and thermal Energies -935.731819 Eh
Sum of electronic and thermal Enthalpies -935.730875 Eh
Sum of electronic and thermal Free Energies -935.777439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2847 -1.1229 -0.0001 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9834 -70.7965 -79.5135 -4.0324 -0.0004 0.0018

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