GENERAL INFO

Title: 000034505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 I 3 N 1 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: -935.241802057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6172 2.8087 -0.3309 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8919 -183.6485 -173.3411 -5.4058 -7.3331 0.4691

JOB |

Energies

Energy Value Units
SCF Done: -935.241798087 Eh
Zero-point correction 0.327744 Eh
Thermal correction to Energy 0.355258 Eh
Thermal correction to Enthalpy 0.356202 Eh
Thermal correction to Gibbs Free Energy 0.260988 Eh
Sum of electronic and zero-point Energies -934.914054 Eh
Sum of electronic and thermal Energies -934.886540 Eh
Sum of electronic and thermal Enthalpies -934.885596 Eh
Sum of electronic and thermal Free Energies -934.980810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2263 -0.6536 -2.0070 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0283 -173.3914 -181.2371 -10.9293 -3.5918 -2.8730

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