GENERAL INFO

Title: 000006798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 3 N 2 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: -946.730538234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4500 1.2056 -4.1178 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1269 -163.6519 -178.9247 -4.6398 2.6809 -17.8496

JOB |

Energies

Energy Value Units
SCF Done: -946.730520460 Eh
Zero-point correction 0.241677 Eh
Thermal correction to Energy 0.267105 Eh
Thermal correction to Enthalpy 0.268050 Eh
Thermal correction to Gibbs Free Energy 0.178848 Eh
Sum of electronic and zero-point Energies -946.488844 Eh
Sum of electronic and thermal Energies -946.463415 Eh
Sum of electronic and thermal Enthalpies -946.462471 Eh
Sum of electronic and thermal Free Energies -946.551673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5774 1.3841 -4.0136 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7246 -157.7402 -184.8485 -7.0715 -0.6116 -16.7032

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