GENERAL INFO

Title: 000091328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 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: -1319.08576761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0741 0.0019 0.2683 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3471 -79.2820 -77.7692 -0.0066 2.3959 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1319.08576751 Eh
Zero-point correction 0.102876 Eh
Thermal correction to Energy 0.112642 Eh
Thermal correction to Enthalpy 0.113586 Eh
Thermal correction to Gibbs Free Energy 0.066616 Eh
Sum of electronic and zero-point Energies -1318.982892 Eh
Sum of electronic and thermal Energies -1318.973126 Eh
Sum of electronic and thermal Enthalpies -1318.972182 Eh
Sum of electronic and thermal Free Energies -1319.019152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0748 0.0122 -0.2630 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8647 -79.2814 -77.7322 0.0951 2.3066 0.0102

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