GENERAL INFO

Title: 000074378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 I 1 O 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: -815.325978032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1104 2.6778 -0.0003 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5400 -74.3445 -81.2781 -1.7006 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -815.325994083 Eh
Zero-point correction 0.088240 Eh
Thermal correction to Energy 0.097464 Eh
Thermal correction to Enthalpy 0.098408 Eh
Thermal correction to Gibbs Free Energy 0.050594 Eh
Sum of electronic and zero-point Energies -815.237754 Eh
Sum of electronic and thermal Energies -815.228530 Eh
Sum of electronic and thermal Enthalpies -815.227586 Eh
Sum of electronic and thermal Free Energies -815.275400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2551 3.4294 0.0003 4.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8643 -74.4415 -81.2793 7.7139 0.0011 0.0012

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