GENERAL INFO

Title: 000215424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4I2O2
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: -441.920489556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -2.2726 0.0002 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9843 -89.5979 -95.0419 -5.6715 -0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -441.920488386 Eh
Zero-point correction 0.091382 Eh
Thermal correction to Energy 0.101999 Eh
Thermal correction to Enthalpy 0.102943 Eh
Thermal correction to Gibbs Free Energy 0.051206 Eh
Sum of electronic and zero-point Energies -441.829107 Eh
Sum of electronic and thermal Energies -441.818489 Eh
Sum of electronic and thermal Enthalpies -441.817545 Eh
Sum of electronic and thermal Free Energies -441.869282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 -2.2739 0.0002 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1989 -87.8009 -95.0419 -9.7571 -0.0002 0.0007

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