GENERAL INFO

Title: 000032841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19291
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: -1472.82847484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4360 -0.7388 -1.9912 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9816 -91.8936 -97.4100 -9.5136 8.1111 2.3799

JOB |

Energies

Energy Value Units
SCF Done: -1472.82846057 Eh
Zero-point correction 0.166501 Eh
Thermal correction to Energy 0.180263 Eh
Thermal correction to Enthalpy 0.181207 Eh
Thermal correction to Gibbs Free Energy 0.121869 Eh
Sum of electronic and zero-point Energies -1472.661959 Eh
Sum of electronic and thermal Energies -1472.648198 Eh
Sum of electronic and thermal Enthalpies -1472.647254 Eh
Sum of electronic and thermal Free Energies -1472.706591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4264 -0.4629 2.0842 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7025 -91.5283 -96.4444 10.0381 7.2416 -2.1814

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