GENERAL INFO

Title: 000069676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 I 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: -357.116015150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7374 1.3556 0.0000 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9890 -61.5104 -71.7418 -5.8508 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -357.115971453 Eh
Zero-point correction 0.119831 Eh
Thermal correction to Energy 0.128511 Eh
Thermal correction to Enthalpy 0.129456 Eh
Thermal correction to Gibbs Free Energy 0.084381 Eh
Sum of electronic and zero-point Energies -356.996141 Eh
Sum of electronic and thermal Energies -356.987460 Eh
Sum of electronic and thermal Enthalpies -356.986516 Eh
Sum of electronic and thermal Free Energies -357.031590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 -1.4419 0.0000 3.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0215 -61.4219 -71.7422 7.7305 -0.0005 0.0001

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