GENERAL INFO

Title: 000112948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 I 1 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: -1365.78012129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 0.0005 -0.0076 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6981 -96.7028 -96.3440 -0.0004 0.0287 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1365.78012129 Eh
Zero-point correction 0.070058 Eh
Thermal correction to Energy 0.081254 Eh
Thermal correction to Enthalpy 0.082199 Eh
Thermal correction to Gibbs Free Energy 0.030042 Eh
Sum of electronic and zero-point Energies -1365.710064 Eh
Sum of electronic and thermal Energies -1365.698867 Eh
Sum of electronic and thermal Enthalpies -1365.697923 Eh
Sum of electronic and thermal Free Energies -1365.750079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 0.0000 0.0076 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3592 -96.7028 -96.3440 -0.0008 -0.0377 -0.0014

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