GENERAL INFO

Title: 000010894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -317.876653297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8085 1.6174 -0.0001 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2832 -53.2453 -65.6427 6.0819 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -317.876651505 Eh
Zero-point correction 0.091747 Eh
Thermal correction to Energy 0.099013 Eh
Thermal correction to Enthalpy 0.099957 Eh
Thermal correction to Gibbs Free Energy 0.058333 Eh
Sum of electronic and zero-point Energies -317.784904 Eh
Sum of electronic and thermal Energies -317.777639 Eh
Sum of electronic and thermal Enthalpies -317.776695 Eh
Sum of electronic and thermal Free Energies -317.818319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8263 -1.5973 -0.0001 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6088 -53.4317 -65.6427 8.5515 0.0003 -0.0001

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