GENERAL INFO

Title: 000046876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 I 2 N 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: -631.252761283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0606 -1.9084 -1.7148 4.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4800 -107.0576 -126.6276 0.5948 5.0515 4.3920

JOB |

Energies

Energy Value Units
SCF Done: -631.252852213 Eh
Zero-point correction 0.196266 Eh
Thermal correction to Energy 0.212654 Eh
Thermal correction to Enthalpy 0.213598 Eh
Thermal correction to Gibbs Free Energy 0.144774 Eh
Sum of electronic and zero-point Energies -631.056586 Eh
Sum of electronic and thermal Energies -631.040198 Eh
Sum of electronic and thermal Enthalpies -631.039254 Eh
Sum of electronic and thermal Free Energies -631.108079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5754 -0.3311 1.4215 4.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8754 -128.6766 -105.7467 -2.5709 4.1041 -2.2181

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