GENERAL INFO

Title: 000288242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12I2O
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: -409.572730028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -1.1895 -0.4761 1.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6678 -102.3596 -94.2319 -0.1287 0.5364 -1.1809

JOB |

Energies

Energy Value Units
SCF Done: -409.572668970 Eh
Zero-point correction 0.183318 Eh
Thermal correction to Energy 0.194370 Eh
Thermal correction to Enthalpy 0.195314 Eh
Thermal correction to Gibbs Free Energy 0.142573 Eh
Sum of electronic and zero-point Energies -409.389351 Eh
Sum of electronic and thermal Energies -409.378299 Eh
Sum of electronic and thermal Enthalpies -409.377355 Eh
Sum of electronic and thermal Free Energies -409.430096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.2793 -0.0616 1.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6939 -103.7907 -94.3627 0.0316 0.0165 1.3832

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