GENERAL INFO

Title: 000185738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 1 O 3
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: -1546.79261767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6871 -2.8171 0.8819 5.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5748 -106.9813 -102.8223 8.8099 -2.5554 4.0025

JOB |

Energies

Energy Value Units
SCF Done: -1546.79262900 Eh
Zero-point correction 0.147187 Eh
Thermal correction to Energy 0.161445 Eh
Thermal correction to Enthalpy 0.162389 Eh
Thermal correction to Gibbs Free Energy 0.102425 Eh
Sum of electronic and zero-point Energies -1546.645442 Eh
Sum of electronic and thermal Energies -1546.631184 Eh
Sum of electronic and thermal Enthalpies -1546.630240 Eh
Sum of electronic and thermal Free Energies -1546.690204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9655 2.4489 0.1641 5.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4235 -111.5327 -100.6872 -7.1009 -0.1507 -0.7357

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