GENERAL INFO

Title: 000051927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 I 1 N 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: -1828.61943925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 -0.8372 1.7480 1.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8306 -115.1786 -120.3239 0.9483 1.0630 2.0768

JOB |

Energies

Energy Value Units
SCF Done: -1828.61944062 Eh
Zero-point correction 0.113116 Eh
Thermal correction to Energy 0.127507 Eh
Thermal correction to Enthalpy 0.128451 Eh
Thermal correction to Gibbs Free Energy 0.067351 Eh
Sum of electronic and zero-point Energies -1828.506325 Eh
Sum of electronic and thermal Energies -1828.491933 Eh
Sum of electronic and thermal Enthalpies -1828.490989 Eh
Sum of electronic and thermal Free Energies -1828.552090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 -0.9195 -1.7068 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2171 -115.4653 -121.2874 -2.3959 -2.1102 -2.5871

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