GENERAL INFO

Title: 000140451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 1
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: -899.045869846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5115 1.3993 -0.0431 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0247 -73.3015 -74.3035 11.0373 0.0101 0.0930

JOB |

Energies

Energy Value Units
SCF Done: -899.045913428 Eh
Zero-point correction 0.142564 Eh
Thermal correction to Energy 0.153108 Eh
Thermal correction to Enthalpy 0.154052 Eh
Thermal correction to Gibbs Free Energy 0.105148 Eh
Sum of electronic and zero-point Energies -898.903349 Eh
Sum of electronic and thermal Energies -898.892805 Eh
Sum of electronic and thermal Enthalpies -898.891861 Eh
Sum of electronic and thermal Free Energies -898.940765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 -2.0514 0.0396 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2536 -78.6761 -74.3038 7.8362 -0.1113 0.0315

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