GENERAL INFO

Title: 000243211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.80903097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9122 -2.8077 0.9068 4.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9430 -89.9242 -98.5447 3.8348 -4.2186 -2.8710

JOB |

Energies

Energy Value Units
SCF Done: -1472.80895806 Eh
Zero-point correction 0.165848 Eh
Thermal correction to Energy 0.179786 Eh
Thermal correction to Enthalpy 0.180730 Eh
Thermal correction to Gibbs Free Energy 0.121639 Eh
Sum of electronic and zero-point Energies -1472.643110 Eh
Sum of electronic and thermal Energies -1472.629172 Eh
Sum of electronic and thermal Enthalpies -1472.628228 Eh
Sum of electronic and thermal Free Energies -1472.687319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5494 3.3774 0.0888 4.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2066 -89.8617 -99.8095 5.6445 2.3414 1.2087

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