GENERAL INFO

Title: 000093328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 I 2 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: -956.701535775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9379 -2.5980 -0.0077 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1689 -158.1653 -159.9538 7.0892 -7.8500 -0.3478

JOB |

Energies

Energy Value Units
SCF Done: -956.701489569 Eh
Zero-point correction 0.249151 Eh
Thermal correction to Energy 0.271510 Eh
Thermal correction to Enthalpy 0.272454 Eh
Thermal correction to Gibbs Free Energy 0.189041 Eh
Sum of electronic and zero-point Energies -956.452338 Eh
Sum of electronic and thermal Energies -956.429980 Eh
Sum of electronic and thermal Enthalpies -956.429036 Eh
Sum of electronic and thermal Free Energies -956.512448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 -2.5809 -0.3968 2.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4133 -155.4540 -160.7031 -11.0032 -8.3186 0.8359

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