GENERAL INFO

Title: 000240875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2N3O3
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: -1540.82082746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3763 4.2791 0.0030 5.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8314 -103.6685 -94.6896 13.3180 -0.0024 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1540.82083078 Eh
Zero-point correction 0.120055 Eh
Thermal correction to Energy 0.132076 Eh
Thermal correction to Enthalpy 0.133020 Eh
Thermal correction to Gibbs Free Energy 0.080259 Eh
Sum of electronic and zero-point Energies -1540.700776 Eh
Sum of electronic and thermal Energies -1540.688755 Eh
Sum of electronic and thermal Enthalpies -1540.687810 Eh
Sum of electronic and thermal Free Energies -1540.740571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4945 -4.1829 -0.0045 5.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9082 -104.5356 -94.6899 -10.5873 0.0016 -0.0009

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