GENERAL INFO

Title: 000130295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 1 I 1 N 2 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: -1259.45727293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3573 -0.1692 4.3394 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3258 -163.7514 -181.3879 -9.4969 10.1707 1.4620

JOB |

Energies

Energy Value Units
SCF Done: -1259.45715079 Eh
Zero-point correction 0.411224 Eh
Thermal correction to Energy 0.439426 Eh
Thermal correction to Enthalpy 0.440370 Eh
Thermal correction to Gibbs Free Energy 0.345733 Eh
Sum of electronic and zero-point Energies -1259.045927 Eh
Sum of electronic and thermal Energies -1259.017725 Eh
Sum of electronic and thermal Enthalpies -1259.016781 Eh
Sum of electronic and thermal Free Energies -1259.111418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 1.3867 4.1297 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9366 -163.6171 -179.8390 6.9482 18.6164 -5.1082

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