GENERAL INFO

Title: 000299807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16INO5
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: -984.119800260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9070 3.2210 -0.6911 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4222 -129.3867 -142.2198 -1.2102 -3.7357 -6.6938

JOB |

Energies

Energy Value Units
SCF Done: -984.119705337 Eh
Zero-point correction 0.280199 Eh
Thermal correction to Energy 0.301694 Eh
Thermal correction to Enthalpy 0.302638 Eh
Thermal correction to Gibbs Free Energy 0.225846 Eh
Sum of electronic and zero-point Energies -983.839506 Eh
Sum of electronic and thermal Energies -983.818012 Eh
Sum of electronic and thermal Enthalpies -983.817068 Eh
Sum of electronic and thermal Free Energies -983.893859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 3.0785 1.1928 3.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3769 -130.2789 -141.3343 -3.5607 -1.1730 8.5775

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