GENERAL INFO

Title: 000161268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 2
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: -1089.55065617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 2.8929 -0.6872 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8926 -79.9877 -100.3631 -6.7232 -3.1586 -4.3534

JOB |

Energies

Energy Value Units
SCF Done: -1089.55066460 Eh
Zero-point correction 0.186887 Eh
Thermal correction to Energy 0.200742 Eh
Thermal correction to Enthalpy 0.201686 Eh
Thermal correction to Gibbs Free Energy 0.144475 Eh
Sum of electronic and zero-point Energies -1089.363778 Eh
Sum of electronic and thermal Energies -1089.349923 Eh
Sum of electronic and thermal Enthalpies -1089.348979 Eh
Sum of electronic and thermal Free Energies -1089.406190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 -2.7986 -0.6397 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2732 -80.0447 -100.5599 -6.8373 2.7752 4.2863

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