GENERAL INFO

Title: 000153350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1472.80341925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2099 4.1137 1.9548 5.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4134 -94.7855 -96.3179 -15.4434 -5.4232 0.9392

JOB |

Energies

Energy Value Units
SCF Done: -1472.80339872 Eh
Zero-point correction 0.165017 Eh
Thermal correction to Energy 0.179183 Eh
Thermal correction to Enthalpy 0.180127 Eh
Thermal correction to Gibbs Free Energy 0.121926 Eh
Sum of electronic and zero-point Energies -1472.638381 Eh
Sum of electronic and thermal Energies -1472.624216 Eh
Sum of electronic and thermal Enthalpies -1472.623272 Eh
Sum of electronic and thermal Free Energies -1472.681472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1975 -4.1026 1.9914 5.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1328 -94.1604 -95.8128 -16.8761 5.7893 -1.9008

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