GENERAL INFO

Title: 000129642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 I 1 N 3 O 7
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: -1318.49017043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1853 -1.0093 -0.4740 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9771 -183.2723 -163.8973 0.6478 -4.3835 -13.2608

JOB |

Energies

Energy Value Units
SCF Done: -1318.49010760 Eh
Zero-point correction 0.283900 Eh
Thermal correction to Energy 0.310518 Eh
Thermal correction to Enthalpy 0.311462 Eh
Thermal correction to Gibbs Free Energy 0.220640 Eh
Sum of electronic and zero-point Energies -1318.206208 Eh
Sum of electronic and thermal Energies -1318.179590 Eh
Sum of electronic and thermal Enthalpies -1318.178645 Eh
Sum of electronic and thermal Free Energies -1318.269468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 0.2305 -1.1930 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8328 -158.1780 -189.4871 7.8349 -2.1382 3.0934

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