GENERAL INFO

Title: 000015969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 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: -1433.56822895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9562 -1.4666 0.0000 4.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9155 -86.2386 -91.0133 6.1722 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1433.56822076 Eh
Zero-point correction 0.137593 Eh
Thermal correction to Energy 0.150448 Eh
Thermal correction to Enthalpy 0.151392 Eh
Thermal correction to Gibbs Free Energy 0.096584 Eh
Sum of electronic and zero-point Energies -1433.430628 Eh
Sum of electronic and thermal Energies -1433.417773 Eh
Sum of electronic and thermal Enthalpies -1433.416829 Eh
Sum of electronic and thermal Free Energies -1433.471637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9293 1.5370 0.0000 4.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0491 -86.2328 -91.0131 6.6993 0.0014 -0.0005

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