GENERAL INFO

Title: 000138620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -431.051659174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9937 0.4287 -0.0022 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8132 -70.1814 -74.5576 -3.3388 -0.0052 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -431.051799330 Eh
Zero-point correction 0.102135 Eh
Thermal correction to Energy 0.109819 Eh
Thermal correction to Enthalpy 0.110764 Eh
Thermal correction to Gibbs Free Energy 0.067625 Eh
Sum of electronic and zero-point Energies -430.949664 Eh
Sum of electronic and thermal Energies -430.941980 Eh
Sum of electronic and thermal Enthalpies -430.941036 Eh
Sum of electronic and thermal Free Energies -430.984175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0271 0.2176 0.0022 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4621 -69.3985 -74.5566 3.0612 -0.0085 -0.0010

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