GENERAL INFO

Title: 000194967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 I 1 N 7 O 5
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: -1696.42958501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5203 -0.8185 3.0619 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8953 -249.1818 -224.3297 -12.9752 8.7556 9.2469

JOB |

Energies

Energy Value Units
SCF Done: -1696.42959494 Eh
Zero-point correction 0.436457 Eh
Thermal correction to Energy 0.471258 Eh
Thermal correction to Enthalpy 0.472202 Eh
Thermal correction to Gibbs Free Energy 0.360353 Eh
Sum of electronic and zero-point Energies -1695.993138 Eh
Sum of electronic and thermal Energies -1695.958337 Eh
Sum of electronic and thermal Enthalpies -1695.957393 Eh
Sum of electronic and thermal Free Energies -1696.069242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6931 -0.9698 2.8033 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5181 -251.2539 -222.9217 -12.3564 5.8544 6.3625

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