GENERAL INFO

Title: 000232105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl5NO3
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: -3117.53371989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2784 -0.0021 3.5979 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0306 -170.0109 -162.6866 -0.0082 11.7279 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -3117.53370820 Eh
Zero-point correction 0.191357 Eh
Thermal correction to Energy 0.213921 Eh
Thermal correction to Enthalpy 0.214865 Eh
Thermal correction to Gibbs Free Energy 0.135095 Eh
Sum of electronic and zero-point Energies -3117.342351 Eh
Sum of electronic and thermal Energies -3117.319787 Eh
Sum of electronic and thermal Enthalpies -3117.318843 Eh
Sum of electronic and thermal Free Energies -3117.398613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3165 0.0012 -3.5520 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6003 -170.0109 -162.9147 -0.0051 14.4511 -0.0025

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