GENERAL INFO

Title: 000285580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO3
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: -1586.03806843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 -2.1078 -0.8947 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0832 -89.0640 -116.5059 -5.1215 5.3929 1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1586.03811985 Eh
Zero-point correction 0.175736 Eh
Thermal correction to Energy 0.191463 Eh
Thermal correction to Enthalpy 0.192407 Eh
Thermal correction to Gibbs Free Energy 0.127883 Eh
Sum of electronic and zero-point Energies -1585.862384 Eh
Sum of electronic and thermal Energies -1585.846657 Eh
Sum of electronic and thermal Enthalpies -1585.845713 Eh
Sum of electronic and thermal Free Energies -1585.910236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0501 -1.9917 1.2620 3.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6411 -91.4553 -115.5219 7.7282 3.5402 -6.4601

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