GENERAL INFO

Title: 000284761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8Cl2INO2
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: -1750.04301442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8943 4.1822 0.3317 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8809 -138.3784 -158.1134 -9.6174 -0.7616 1.9409

JOB |

Energies

Energy Value Units
SCF Done: -1750.04306495 Eh
Zero-point correction 0.195775 Eh
Thermal correction to Energy 0.214838 Eh
Thermal correction to Enthalpy 0.215782 Eh
Thermal correction to Gibbs Free Energy 0.144363 Eh
Sum of electronic and zero-point Energies -1749.847290 Eh
Sum of electronic and thermal Energies -1749.828227 Eh
Sum of electronic and thermal Enthalpies -1749.827283 Eh
Sum of electronic and thermal Free Energies -1749.898702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 4.2879 0.0192 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8498 -130.2310 -158.2976 0.7995 -0.0546 0.1276

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