GENERAL INFO

Title: 000030796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 I 3 N 1 O 4
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: -1122.14142951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7281 -0.7303 -1.0922 3.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9431 -186.3943 -208.5722 0.3712 -3.0422 -3.8463

JOB |

Energies

Energy Value Units
SCF Done: -1122.14172594 Eh
Zero-point correction 0.308518 Eh
Thermal correction to Energy 0.335214 Eh
Thermal correction to Enthalpy 0.336158 Eh
Thermal correction to Gibbs Free Energy 0.244879 Eh
Sum of electronic and zero-point Energies -1121.833208 Eh
Sum of electronic and thermal Energies -1121.806512 Eh
Sum of electronic and thermal Enthalpies -1121.805567 Eh
Sum of electronic and thermal Free Energies -1121.896847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7230 1.3046 -0.1830 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7116 -185.4260 -202.7275 -2.3406 10.9919 -5.2599

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