GENERAL INFO

Title: 000011814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 4
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: -1099.85646677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.5321 -0.0017 4.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5721 -74.5995 -78.3909 -0.0018 0.0027 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1099.85646677 Eh
Zero-point correction 0.090785 Eh
Thermal correction to Energy 0.100014 Eh
Thermal correction to Enthalpy 0.100958 Eh
Thermal correction to Gibbs Free Energy 0.055139 Eh
Sum of electronic and zero-point Energies -1099.765682 Eh
Sum of electronic and thermal Energies -1099.756453 Eh
Sum of electronic and thermal Enthalpies -1099.755508 Eh
Sum of electronic and thermal Free Energies -1099.801328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.5321 0.0017 4.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5721 -72.6247 -78.3909 0.0056 0.0027 0.0144

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