GENERAL INFO

Title: 000190322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 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: -1028.29531975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 3.5051 0.0003 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0359 -72.1785 -84.9450 -0.5068 0.0018 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1028.29530749 Eh
Zero-point correction 0.141371 Eh
Thermal correction to Energy 0.153343 Eh
Thermal correction to Enthalpy 0.154288 Eh
Thermal correction to Gibbs Free Energy 0.101686 Eh
Sum of electronic and zero-point Energies -1028.153936 Eh
Sum of electronic and thermal Energies -1028.141964 Eh
Sum of electronic and thermal Enthalpies -1028.141020 Eh
Sum of electronic and thermal Free Energies -1028.193621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5097 3.5368 0.0003 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1415 -72.0441 -84.9446 2.7093 0.0018 0.0004

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