GENERAL INFO

Title: 000045392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 I 1 N 1 O 1
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: -800.102752017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0304 1.0707 1.1146 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7263 -124.8448 -128.6809 9.5068 0.0806 1.7974

JOB |

Energies

Energy Value Units
SCF Done: -800.102812019 Eh
Zero-point correction 0.326125 Eh
Thermal correction to Energy 0.346607 Eh
Thermal correction to Enthalpy 0.347551 Eh
Thermal correction to Gibbs Free Energy 0.271330 Eh
Sum of electronic and zero-point Energies -799.776687 Eh
Sum of electronic and thermal Energies -799.756205 Eh
Sum of electronic and thermal Enthalpies -799.755261 Eh
Sum of electronic and thermal Free Energies -799.831482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2682 0.5040 -0.7955 3.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2846 -121.4325 -128.9605 -3.6649 -3.1875 -2.3210

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