GENERAL INFO

Title: 000092052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1469.43356578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4734 0.1042 -3.0131 9.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8116 -86.2905 -90.2832 -0.1020 1.9218 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1469.43356558 Eh
Zero-point correction 0.112998 Eh
Thermal correction to Energy 0.125413 Eh
Thermal correction to Enthalpy 0.126357 Eh
Thermal correction to Gibbs Free Energy 0.071187 Eh
Sum of electronic and zero-point Energies -1469.320567 Eh
Sum of electronic and thermal Energies -1469.308153 Eh
Sum of electronic and thermal Enthalpies -1469.307209 Eh
Sum of electronic and thermal Free Energies -1469.362378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4678 -0.0487 -3.0323 9.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6829 -86.2916 -90.1780 -0.0472 -0.9358 0.1022

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