GENERAL INFO

Title: 000132676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 I 1 N 5 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: -1248.56433598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 -1.7335 -3.9170 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1525 -160.0327 -176.1733 -7.1389 0.0247 -12.2025

JOB |

Energies

Energy Value Units
SCF Done: -1248.56422883 Eh
Zero-point correction 0.417372 Eh
Thermal correction to Energy 0.446013 Eh
Thermal correction to Enthalpy 0.446957 Eh
Thermal correction to Gibbs Free Energy 0.353735 Eh
Sum of electronic and zero-point Energies -1248.146857 Eh
Sum of electronic and thermal Energies -1248.118216 Eh
Sum of electronic and thermal Enthalpies -1248.117271 Eh
Sum of electronic and thermal Free Energies -1248.210494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2008 2.2554 3.4665 4.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4697 -171.1230 -183.6798 -19.4130 18.2673 0.5647

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