GENERAL INFO

Title: 000178569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 I 1 N 1 O 4
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: -1025.58268425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9022 1.0085 0.8148 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6518 -141.6865 -152.6088 0.6598 -0.6581 1.9694

JOB |

Energies

Energy Value Units
SCF Done: -1025.58267018 Eh
Zero-point correction 0.341307 Eh
Thermal correction to Energy 0.363645 Eh
Thermal correction to Enthalpy 0.364590 Eh
Thermal correction to Gibbs Free Energy 0.286225 Eh
Sum of electronic and zero-point Energies -1025.241363 Eh
Sum of electronic and thermal Energies -1025.219025 Eh
Sum of electronic and thermal Enthalpies -1025.218081 Eh
Sum of electronic and thermal Free Energies -1025.296445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8421 1.1953 -0.8492 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7593 -142.3466 -152.0685 -2.2980 0.3696 -2.7906

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