GENERAL INFO

Title: 000069493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 1 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: -521.453012110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.6842 -1.0356 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5387 -60.1433 -58.8624 0.0004 0.0002 -0.9323

JOB |

Energies

Energy Value Units
SCF Done: -521.453012143 Eh
Zero-point correction 0.017179 Eh
Thermal correction to Energy 0.022504 Eh
Thermal correction to Enthalpy 0.023448 Eh
Thermal correction to Gibbs Free Energy -0.016120 Eh
Sum of electronic and zero-point Energies -521.435833 Eh
Sum of electronic and thermal Energies -521.430509 Eh
Sum of electronic and thermal Enthalpies -521.429564 Eh
Sum of electronic and thermal Free Energies -521.469132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6831 1.0363 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5387 -60.8722 -58.7081 0.0000 0.0000 1.4366

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