GENERAL INFO

Title: 000041743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 1 O 3
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: -1239.50633558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9794 1.4245 -1.2868 3.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3638 -115.2158 -108.4832 21.8324 0.7002 -1.9322

JOB |

Energies

Energy Value Units
SCF Done: -1239.50633071 Eh
Zero-point correction 0.178974 Eh
Thermal correction to Energy 0.193965 Eh
Thermal correction to Enthalpy 0.194909 Eh
Thermal correction to Gibbs Free Energy 0.134737 Eh
Sum of electronic and zero-point Energies -1239.327357 Eh
Sum of electronic and thermal Energies -1239.312366 Eh
Sum of electronic and thermal Enthalpies -1239.311421 Eh
Sum of electronic and thermal Free Energies -1239.371594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8322 -1.2431 1.7316 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4519 -118.5493 -108.8446 -20.2584 4.6165 1.3915

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