GENERAL INFO

Title: /Me_radical_addn/2iodomxylene 2iodomxylene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305765
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C8H9I
Calculation type: Geometry optimization Minimum
Method(s): RMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -606.421907294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 0.8097 -0.0283 0.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7598 -70.8655 -80.4320 2.1267 -0.2888 -0.1760

JOB |

Energies

Energy Value Units
SCF Done: -606.421907294 Eh
Zero-point correction 0.145702 Eh
Thermal correction to Energy 0.154551 Eh
Thermal correction to Enthalpy 0.155495 Eh
Thermal correction to Gibbs Free Energy 0.110806 Eh
Sum of electronic and zero-point Energies -606.276205 Eh
Sum of electronic and thermal Energies -606.267357 Eh
Sum of electronic and thermal Enthalpies -606.266412 Eh
Sum of electronic and thermal Free Energies -606.311102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4677 0.8097 -0.0283 0.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7599 -70.8655 -80.4320 2.1267 -0.2889 -0.1760

Report data Creative Commons License
This HTML file Creative Commons License