GENERAL INFO

Title: 000181578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 I 1 O 4
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: -623.000878878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.3411 0.5119 0.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3781 -91.5247 -99.8640 -7.1143 -10.1741 -4.4031

JOB |

Energies

Energy Value Units
SCF Done: -623.000895471 Eh
Zero-point correction 0.178948 Eh
Thermal correction to Energy 0.193681 Eh
Thermal correction to Enthalpy 0.194625 Eh
Thermal correction to Gibbs Free Energy 0.134009 Eh
Sum of electronic and zero-point Energies -622.821947 Eh
Sum of electronic and thermal Energies -622.807215 Eh
Sum of electronic and thermal Enthalpies -622.806270 Eh
Sum of electronic and thermal Free Energies -622.866887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 0.6113 0.0479 0.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4802 -103.6304 -89.8934 6.9703 0.0014 0.2328

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