GENERAL INFO

Title: 000279514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl5N4O4
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: -3357.20618349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8526 -1.4195 -5.9786 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4670 -198.6241 -196.9701 -6.2917 2.0036 -0.9054

JOB |

Energies

Energy Value Units
SCF Done: -3357.20619703 Eh
Zero-point correction 0.220949 Eh
Thermal correction to Energy 0.246486 Eh
Thermal correction to Enthalpy 0.247431 Eh
Thermal correction to Gibbs Free Energy 0.160988 Eh
Sum of electronic and zero-point Energies -3356.985248 Eh
Sum of electronic and thermal Energies -3356.959711 Eh
Sum of electronic and thermal Enthalpies -3356.958766 Eh
Sum of electronic and thermal Free Energies -3357.045209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5746 1.2556 -5.7437 6.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9153 -198.0653 -200.4943 -5.9461 -3.4149 -0.7246

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