GENERAL INFO

Title: 000084438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 I 2 N 1 O 2
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: -1187.32828065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 -3.5509 -0.3204 3.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1192 -141.2035 -151.4306 1.1905 0.0351 1.1255

JOB |

Energies

Energy Value Units
SCF Done: -1187.32824261 Eh
Zero-point correction 0.177674 Eh
Thermal correction to Energy 0.195341 Eh
Thermal correction to Enthalpy 0.196285 Eh
Thermal correction to Gibbs Free Energy 0.125635 Eh
Sum of electronic and zero-point Energies -1187.150569 Eh
Sum of electronic and thermal Energies -1187.132902 Eh
Sum of electronic and thermal Enthalpies -1187.131958 Eh
Sum of electronic and thermal Free Energies -1187.202607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 3.5747 0.0022 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4543 -143.1550 -151.5505 3.9707 0.0807 0.1425

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