GENERAL INFO

Title: 000038448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 I 1 N 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: -1413.01590661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4461 -0.0895 1.8589 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3969 -133.2318 -115.9459 0.0297 0.8446 -8.0785

JOB |

Energies

Energy Value Units
SCF Done: -1413.01586670 Eh
Zero-point correction 0.225992 Eh
Thermal correction to Energy 0.242678 Eh
Thermal correction to Enthalpy 0.243622 Eh
Thermal correction to Gibbs Free Energy 0.175053 Eh
Sum of electronic and zero-point Energies -1412.789874 Eh
Sum of electronic and thermal Energies -1412.773189 Eh
Sum of electronic and thermal Enthalpies -1412.772245 Eh
Sum of electronic and thermal Free Energies -1412.840814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3129 0.2553 2.0714 3.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7241 -131.2020 -115.9031 1.1753 0.9005 10.8666

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