GENERAL INFO

Title: 000258530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17I2NO5
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: -1148.41525388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5877 -4.1906 -2.1354 7.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3032 -170.6225 -181.7516 1.9552 15.5474 3.0503

JOB |

Energies

Energy Value Units
SCF Done: -1148.41517734 Eh
Zero-point correction 0.314383 Eh
Thermal correction to Energy 0.341319 Eh
Thermal correction to Enthalpy 0.342263 Eh
Thermal correction to Gibbs Free Energy 0.250589 Eh
Sum of electronic and zero-point Energies -1148.100794 Eh
Sum of electronic and thermal Energies -1148.073858 Eh
Sum of electronic and thermal Enthalpies -1148.072914 Eh
Sum of electronic and thermal Free Energies -1148.164588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7472 -3.5734 2.7453 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3091 -177.6800 -171.7454 15.7390 0.8815 -8.5335

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