GENERAL INFO

Title: 000259838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl4N2O
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: -2560.74374454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -4.5254 0.0009 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7539 -144.6323 -149.7617 0.0053 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2560.74374454 Eh
Zero-point correction 0.164373 Eh
Thermal correction to Energy 0.182512 Eh
Thermal correction to Enthalpy 0.183456 Eh
Thermal correction to Gibbs Free Energy 0.114589 Eh
Sum of electronic and zero-point Energies -2560.579371 Eh
Sum of electronic and thermal Energies -2560.561233 Eh
Sum of electronic and thermal Enthalpies -2560.560289 Eh
Sum of electronic and thermal Free Energies -2560.629156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5254 0.0009 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7538 -144.5237 -149.7617 -0.0001 0.0003 0.0001

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