GENERAL INFO

Title: 000003561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 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: -1811.26985431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6497 1.6679 0.1237 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2597 -113.2893 -116.6124 -7.0108 -0.6195 0.3211

JOB |

Energies

Energy Value Units
SCF Done: -1811.26986169 Eh
Zero-point correction 0.100748 Eh
Thermal correction to Energy 0.115237 Eh
Thermal correction to Enthalpy 0.116181 Eh
Thermal correction to Gibbs Free Energy 0.054752 Eh
Sum of electronic and zero-point Energies -1811.169114 Eh
Sum of electronic and thermal Energies -1811.154624 Eh
Sum of electronic and thermal Enthalpies -1811.153680 Eh
Sum of electronic and thermal Free Energies -1811.215109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 -1.6064 0.0017 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0074 -113.6330 -116.6418 -4.7148 0.0001 -0.0008

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