GENERAL INFO

Title: 000127530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 I 1 N 2 O 3
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: -1197.23653290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0480 3.6369 0.0958 7.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3017 -185.1762 -182.2324 -4.6428 10.8207 0.8795

JOB |

Energies

Energy Value Units
SCF Done: -1197.23653366 Eh
Zero-point correction 0.402600 Eh
Thermal correction to Energy 0.430078 Eh
Thermal correction to Enthalpy 0.431022 Eh
Thermal correction to Gibbs Free Energy 0.340599 Eh
Sum of electronic and zero-point Energies -1196.833934 Eh
Sum of electronic and thermal Energies -1196.806456 Eh
Sum of electronic and thermal Enthalpies -1196.805512 Eh
Sum of electronic and thermal Free Energies -1196.895935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0037 3.1241 -2.0236 7.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0539 -185.3830 -183.7852 12.5814 2.3321 0.2738

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