GENERAL INFO

Title: 000187238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 I 1 N 3 O 2
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: -946.567170973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -1.0197 -3.3803 3.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5231 -148.9021 -168.2239 -1.1656 -21.6365 -9.7954

JOB |

Energies

Energy Value Units
SCF Done: -946.566994880 Eh
Zero-point correction 0.333587 Eh
Thermal correction to Energy 0.356042 Eh
Thermal correction to Enthalpy 0.356986 Eh
Thermal correction to Gibbs Free Energy 0.279138 Eh
Sum of electronic and zero-point Energies -946.233408 Eh
Sum of electronic and thermal Energies -946.210953 Eh
Sum of electronic and thermal Enthalpies -946.210009 Eh
Sum of electronic and thermal Free Energies -946.287856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 3.4118 0.5430 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4504 -155.3131 -145.4073 -28.4381 -2.9112 2.9118

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