GENERAL INFO

Title: 000089749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1358.61914892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1046 -3.2874 -1.1035 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9746 -84.7626 -77.1986 8.4167 -6.7222 3.5628

JOB |

Energies

Energy Value Units
SCF Done: -1358.61914720 Eh
Zero-point correction 0.144264 Eh
Thermal correction to Energy 0.157141 Eh
Thermal correction to Enthalpy 0.158085 Eh
Thermal correction to Gibbs Free Energy 0.104141 Eh
Sum of electronic and zero-point Energies -1358.474883 Eh
Sum of electronic and thermal Energies -1358.462006 Eh
Sum of electronic and thermal Enthalpies -1358.461062 Eh
Sum of electronic and thermal Free Energies -1358.515006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8553 -1.3966 2.2016 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8324 -90.3882 -74.9497 -6.9970 -1.3433 2.0274

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