GENERAL INFO

Title: 000139451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 I 1 O 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: -890.470078806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0189 0.0054 0.0018 1.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7562 -74.1156 -86.4810 9.4721 -0.5579 -0.8402

JOB |

Energies

Energy Value Units
SCF Done: -890.470074042 Eh
Zero-point correction 0.092017 Eh
Thermal correction to Energy 0.102293 Eh
Thermal correction to Enthalpy 0.103238 Eh
Thermal correction to Gibbs Free Energy 0.053065 Eh
Sum of electronic and zero-point Energies -890.378057 Eh
Sum of electronic and thermal Energies -890.367781 Eh
Sum of electronic and thermal Enthalpies -890.366837 Eh
Sum of electronic and thermal Free Energies -890.417009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 -0.5857 -0.0076 1.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6744 -70.0933 -86.5395 -3.1169 -0.0473 -0.0304

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