GENERAL INFO

Title: 000243606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10I2O2
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: -407.420261086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.2577 -1.3455 1.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2949 -92.4941 -90.0610 0.1850 0.1345 3.0964

JOB |

Energies

Energy Value Units
SCF Done: -407.420244685 Eh
Zero-point correction 0.154317 Eh
Thermal correction to Energy 0.165509 Eh
Thermal correction to Enthalpy 0.166453 Eh
Thermal correction to Gibbs Free Energy 0.112781 Eh
Sum of electronic and zero-point Energies -407.265927 Eh
Sum of electronic and thermal Energies -407.254736 Eh
Sum of electronic and thermal Enthalpies -407.253792 Eh
Sum of electronic and thermal Free Energies -407.307464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.6462 1.2078 1.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2973 -93.9123 -88.2359 -0.0029 -0.0022 1.6730

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