GENERAL INFO

Title: 000182131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 5 N 1 O 1
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: -2736.54363791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1349 1.1702 0.0011 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9950 -119.8742 -122.3317 -2.0545 0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2736.54364595 Eh
Zero-point correction 0.104337 Eh
Thermal correction to Energy 0.118563 Eh
Thermal correction to Enthalpy 0.119507 Eh
Thermal correction to Gibbs Free Energy 0.061112 Eh
Sum of electronic and zero-point Energies -2736.439309 Eh
Sum of electronic and thermal Energies -2736.425083 Eh
Sum of electronic and thermal Enthalpies -2736.424139 Eh
Sum of electronic and thermal Free Energies -2736.482534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1069 1.1967 0.0001 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0819 -120.4509 -122.3315 -2.0261 0.0027 -0.0028

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