GENERAL INFO

Title: 000215892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127147
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: -1660.91205046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9653 -2.3455 0.5415 3.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6641 -113.5501 -111.8206 -2.8626 -2.3621 0.7921

JOB |

Energies

Energy Value Units
SCF Done: -1660.91204088 Eh
Zero-point correction 0.163449 Eh
Thermal correction to Energy 0.179249 Eh
Thermal correction to Enthalpy 0.180193 Eh
Thermal correction to Gibbs Free Energy 0.117261 Eh
Sum of electronic and zero-point Energies -1660.748591 Eh
Sum of electronic and thermal Energies -1660.732792 Eh
Sum of electronic and thermal Enthalpies -1660.731848 Eh
Sum of electronic and thermal Free Energies -1660.794780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9599 1.8392 -1.5643 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4722 -112.6056 -112.5494 4.2619 -0.0977 1.0429

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