GENERAL INFO

Title: 000075459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 I 1
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: -1161.48267542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 2.9510 0.0000 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8766 -74.6831 -83.2031 -2.0395 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1161.48261096 Eh
Zero-point correction 0.069104 Eh
Thermal correction to Energy 0.077609 Eh
Thermal correction to Enthalpy 0.078553 Eh
Thermal correction to Gibbs Free Energy 0.032988 Eh
Sum of electronic and zero-point Energies -1161.413507 Eh
Sum of electronic and thermal Energies -1161.405002 Eh
Sum of electronic and thermal Enthalpies -1161.404058 Eh
Sum of electronic and thermal Free Energies -1161.449623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 2.9546 0.0000 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8303 -71.9357 -83.2036 4.9500 -0.0001 0.0001

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