GENERAL INFO

Title: 000072087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 I 2 N 1 O 2
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: -964.607607620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9675 0.8588 2.0016 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3470 -165.6245 -179.8612 -7.4577 -0.2269 3.7336

JOB |

Energies

Energy Value Units
SCF Done: -964.607620887 Eh
Zero-point correction 0.375906 Eh
Thermal correction to Energy 0.401429 Eh
Thermal correction to Enthalpy 0.402373 Eh
Thermal correction to Gibbs Free Energy 0.312828 Eh
Sum of electronic and zero-point Energies -964.231715 Eh
Sum of electronic and thermal Energies -964.206192 Eh
Sum of electronic and thermal Enthalpies -964.205248 Eh
Sum of electronic and thermal Free Energies -964.294792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9025 0.0470 -2.3206 5.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6628 -170.4718 -176.0804 7.8189 0.6436 -7.0677

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