GENERAL INFO

Title: 000208295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 I 3 N 3 O 5
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: -1272.21822213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3852 1.8108 2.7725 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6988 -229.9407 -212.1152 -13.7820 -19.5418 4.6597

JOB |

Energies

Energy Value Units
SCF Done: -1272.21799947 Eh
Zero-point correction 0.376947 Eh
Thermal correction to Energy 0.410904 Eh
Thermal correction to Enthalpy 0.411848 Eh
Thermal correction to Gibbs Free Energy 0.303746 Eh
Sum of electronic and zero-point Energies -1271.841052 Eh
Sum of electronic and thermal Energies -1271.807096 Eh
Sum of electronic and thermal Enthalpies -1271.806152 Eh
Sum of electronic and thermal Free Energies -1271.914254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9573 -1.8925 3.0419 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8769 -228.6206 -206.0219 -13.2186 18.3236 -7.4890

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