GENERAL INFO

Title: 000001779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1583.64038469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5131 -6.6776 -0.0001 6.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5563 -110.8466 -105.8159 12.8815 -0.0011 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1583.64037994 Eh
Zero-point correction 0.131426 Eh
Thermal correction to Energy 0.145080 Eh
Thermal correction to Enthalpy 0.146024 Eh
Thermal correction to Gibbs Free Energy 0.089662 Eh
Sum of electronic and zero-point Energies -1583.508953 Eh
Sum of electronic and thermal Energies -1583.495300 Eh
Sum of electronic and thermal Enthalpies -1583.494356 Eh
Sum of electronic and thermal Free Energies -1583.550718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -6.7008 -0.0001 6.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8226 -110.6346 -105.8159 15.7156 -0.0011 -0.0023

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