GENERAL INFO

Title: 000077570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -391.791494595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 -0.5649 0.0067 0.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1992 -60.2238 -65.9605 -10.6135 0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -391.791554149 Eh
Zero-point correction 0.072347 Eh
Thermal correction to Energy 0.080252 Eh
Thermal correction to Enthalpy 0.081196 Eh
Thermal correction to Gibbs Free Energy 0.037560 Eh
Sum of electronic and zero-point Energies -391.719208 Eh
Sum of electronic and thermal Energies -391.711302 Eh
Sum of electronic and thermal Enthalpies -391.710358 Eh
Sum of electronic and thermal Free Energies -391.753995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6848 0.2853 0.0062 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3038 -72.1970 -65.9618 -13.6169 -0.0048 -0.0049

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