GENERAL INFO

Title: 000267241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165270
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: -1089.27685406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 0.6061 0.0000 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4929 -80.8671 -103.9143 2.3005 -0.0004 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1089.27691718 Eh
Zero-point correction 0.172556 Eh
Thermal correction to Energy 0.184877 Eh
Thermal correction to Enthalpy 0.185821 Eh
Thermal correction to Gibbs Free Energy 0.133708 Eh
Sum of electronic and zero-point Energies -1089.104361 Eh
Sum of electronic and thermal Energies -1089.092040 Eh
Sum of electronic and thermal Enthalpies -1089.091096 Eh
Sum of electronic and thermal Free Energies -1089.143209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4515 0.3021 0.0000 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1612 -80.5117 -103.9152 0.2602 -0.0002 -0.0015

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