GENERAL INFO

Title: 000279569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2NO3
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: -1660.93121645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5483 -1.6863 0.5089 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8121 -127.2994 -120.1197 -8.0164 -1.7753 0.2776

JOB |

Energies

Energy Value Units
SCF Done: -1660.93120091 Eh
Zero-point correction 0.164668 Eh
Thermal correction to Energy 0.180541 Eh
Thermal correction to Enthalpy 0.181485 Eh
Thermal correction to Gibbs Free Energy 0.119151 Eh
Sum of electronic and zero-point Energies -1660.766532 Eh
Sum of electronic and thermal Energies -1660.750660 Eh
Sum of electronic and thermal Enthalpies -1660.749716 Eh
Sum of electronic and thermal Free Energies -1660.812050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6001 -1.6291 -0.5335 2.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2021 -127.3246 -120.4657 7.0005 0.3863 1.0075

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