GENERAL INFO

Title: 000144605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 I 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: -1172.29945424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 -1.8715 0.0003 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6875 -92.0536 -103.2031 -2.2419 0.0010 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1172.29943757 Eh
Zero-point correction 0.058373 Eh
Thermal correction to Energy 0.068618 Eh
Thermal correction to Enthalpy 0.069562 Eh
Thermal correction to Gibbs Free Energy 0.018432 Eh
Sum of electronic and zero-point Energies -1172.241064 Eh
Sum of electronic and thermal Energies -1172.230820 Eh
Sum of electronic and thermal Enthalpies -1172.229876 Eh
Sum of electronic and thermal Free Energies -1172.281006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 -1.7593 0.0003 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3026 -89.3657 -103.2026 -2.5280 0.0011 -0.0022

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