GENERAL INFO

Title: 000206937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28I3N3O5
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: -1389.97297703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3231 0.7964 -1.9772 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9380 -257.6327 -232.8333 9.2396 -16.7670 3.0297

JOB |

Energies

Energy Value Units
SCF Done: -1389.97282371 Eh
Zero-point correction 0.461581 Eh
Thermal correction to Energy 0.500128 Eh
Thermal correction to Enthalpy 0.501072 Eh
Thermal correction to Gibbs Free Energy 0.382419 Eh
Sum of electronic and zero-point Energies -1389.511242 Eh
Sum of electronic and thermal Energies -1389.472696 Eh
Sum of electronic and thermal Enthalpies -1389.471752 Eh
Sum of electronic and thermal Free Energies -1389.590405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9761 1.0379 2.2266 3.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2912 -256.6027 -227.4038 -11.5931 -16.2956 0.8302

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