GENERAL INFO

Title: 000220313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6I2O
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: -367.955840080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 -3.6407 0.0002 3.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5724 -77.4232 -91.8110 5.5110 -0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -367.955854040 Eh
Zero-point correction 0.108487 Eh
Thermal correction to Energy 0.119186 Eh
Thermal correction to Enthalpy 0.120131 Eh
Thermal correction to Gibbs Free Energy 0.069063 Eh
Sum of electronic and zero-point Energies -367.847367 Eh
Sum of electronic and thermal Energies -367.836668 Eh
Sum of electronic and thermal Enthalpies -367.835723 Eh
Sum of electronic and thermal Free Energies -367.886791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 3.7197 0.0002 3.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8027 -67.9161 -91.8102 1.9423 0.0008 -0.0010

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