GENERAL INFO

Title: 000096999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1397.62097733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1017 0.8595 0.3669 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3717 -86.3087 -89.6958 -2.8207 3.4122 -0.6272

JOB |

Energies

Energy Value Units
SCF Done: -1397.62096427 Eh
Zero-point correction 0.159795 Eh
Thermal correction to Energy 0.173071 Eh
Thermal correction to Enthalpy 0.174015 Eh
Thermal correction to Gibbs Free Energy 0.117851 Eh
Sum of electronic and zero-point Energies -1397.461169 Eh
Sum of electronic and thermal Energies -1397.447894 Eh
Sum of electronic and thermal Enthalpies -1397.446949 Eh
Sum of electronic and thermal Free Energies -1397.503113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0511 -0.8310 0.7725 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6666 -88.1739 -86.6240 0.6446 -4.6160 -1.7191

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