GENERAL INFO

Title: 000270671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.36050464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 -1.1799 -0.0005 1.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5488 -92.4840 -103.4880 -20.4266 -0.0020 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1089.36045821 Eh
Zero-point correction 0.174739 Eh
Thermal correction to Energy 0.186620 Eh
Thermal correction to Enthalpy 0.187565 Eh
Thermal correction to Gibbs Free Energy 0.136239 Eh
Sum of electronic and zero-point Energies -1089.185719 Eh
Sum of electronic and thermal Energies -1089.173838 Eh
Sum of electronic and thermal Enthalpies -1089.172894 Eh
Sum of electronic and thermal Free Energies -1089.224219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1190 -1.0267 -0.0005 1.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1205 -86.8898 -103.4858 -18.8362 -0.0027 -0.0022

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