GENERAL INFO

Title: 000016250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -471.305868254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 3.1531 0.0012 3.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7859 -73.6150 -89.9842 -9.2567 -0.0035 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -471.305911915 Eh
Zero-point correction 0.138138 Eh
Thermal correction to Energy 0.147992 Eh
Thermal correction to Enthalpy 0.148936 Eh
Thermal correction to Gibbs Free Energy 0.101446 Eh
Sum of electronic and zero-point Energies -471.167774 Eh
Sum of electronic and thermal Energies -471.157920 Eh
Sum of electronic and thermal Enthalpies -471.156976 Eh
Sum of electronic and thermal Free Energies -471.204466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2675 2.2496 0.0012 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6817 -63.0440 -89.9826 0.0675 0.0010 0.0056

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