GENERAL INFO

Title: 000074760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 2 O 2
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: -441.896556336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8720 3.0047 0.0000 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3030 -84.7544 -95.0529 0.7195 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -441.896565111 Eh
Zero-point correction 0.090191 Eh
Thermal correction to Energy 0.101008 Eh
Thermal correction to Enthalpy 0.101953 Eh
Thermal correction to Gibbs Free Energy 0.050161 Eh
Sum of electronic and zero-point Energies -441.806374 Eh
Sum of electronic and thermal Energies -441.795557 Eh
Sum of electronic and thermal Enthalpies -441.794613 Eh
Sum of electronic and thermal Free Energies -441.846404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6796 -1.9326 0.0000 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3515 -102.3433 -95.0514 7.0541 0.0011 -0.0005

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