GENERAL INFO

Title: 000056153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 I 2 O 3
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: -634.806624357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4294 3.7323 -0.1939 4.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8613 -116.6749 -119.3058 -7.1724 0.1596 -0.4523

JOB |

Energies

Energy Value Units
SCF Done: -634.806612065 Eh
Zero-point correction 0.178675 Eh
Thermal correction to Energy 0.194892 Eh
Thermal correction to Enthalpy 0.195837 Eh
Thermal correction to Gibbs Free Energy 0.127848 Eh
Sum of electronic and zero-point Energies -634.627937 Eh
Sum of electronic and thermal Energies -634.611720 Eh
Sum of electronic and thermal Enthalpies -634.610775 Eh
Sum of electronic and thermal Free Energies -634.678764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1857 -3.8832 0.0528 4.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6668 -110.7006 -119.3384 -14.9719 0.3533 0.2173

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