GENERAL INFO

Title: 000127898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 I 1 N 2 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: -740.070897560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6861 3.4222 -1.4471 4.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8695 -117.8075 -127.5062 0.2138 -1.3786 4.8261

JOB |

Energies

Energy Value Units
SCF Done: -740.070847779 Eh
Zero-point correction 0.306629 Eh
Thermal correction to Energy 0.323658 Eh
Thermal correction to Enthalpy 0.324603 Eh
Thermal correction to Gibbs Free Energy 0.257968 Eh
Sum of electronic and zero-point Energies -739.764219 Eh
Sum of electronic and thermal Energies -739.747189 Eh
Sum of electronic and thermal Enthalpies -739.746245 Eh
Sum of electronic and thermal Free Energies -739.812880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 -3.4176 -1.6175 4.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7246 -118.0561 -128.1519 6.0519 4.2987 -5.1572

Report data Creative Commons License
This HTML file Creative Commons License