GENERAL INFO

Title: 000049991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1359.58085902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3592 -0.0965 0.7010 4.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9999 -90.1965 -84.8626 2.2680 -2.9340 1.2949

JOB |

Energies

Energy Value Units
SCF Done: -1359.58086150 Eh
Zero-point correction 0.155430 Eh
Thermal correction to Energy 0.168108 Eh
Thermal correction to Enthalpy 0.169052 Eh
Thermal correction to Gibbs Free Energy 0.114981 Eh
Sum of electronic and zero-point Energies -1359.425431 Eh
Sum of electronic and thermal Energies -1359.412754 Eh
Sum of electronic and thermal Enthalpies -1359.411810 Eh
Sum of electronic and thermal Free Energies -1359.465881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3862 -0.2315 0.4587 4.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6873 -89.9884 -85.1959 3.2057 -2.2136 1.3545

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