GENERAL INFO

Title: 000016196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 I 3 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: -452.728565887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 -0.0008 -1.3570 1.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1988 -103.7148 -119.6286 -0.0036 -6.7730 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -452.728567968 Eh
Zero-point correction 0.079867 Eh
Thermal correction to Energy 0.092570 Eh
Thermal correction to Enthalpy 0.093515 Eh
Thermal correction to Gibbs Free Energy 0.034783 Eh
Sum of electronic and zero-point Energies -452.648701 Eh
Sum of electronic and thermal Energies -452.635998 Eh
Sum of electronic and thermal Enthalpies -452.635053 Eh
Sum of electronic and thermal Free Energies -452.693785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4280 -0.0007 1.3605 1.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5257 -103.7147 -119.7591 0.0038 -7.3265 0.0018

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