GENERAL INFO

Title: 000198101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 3 O 7
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: -1423.67743317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 3.6305 5.7366 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.9846 -201.9889 -247.9092 -16.4729 -2.3055 -17.4322

JOB |

Energies

Energy Value Units
SCF Done: -1423.67705968 Eh
Zero-point correction 0.409882 Eh
Thermal correction to Energy 0.446739 Eh
Thermal correction to Enthalpy 0.447684 Eh
Thermal correction to Gibbs Free Energy 0.330987 Eh
Sum of electronic and zero-point Energies -1423.267178 Eh
Sum of electronic and thermal Energies -1423.230320 Eh
Sum of electronic and thermal Enthalpies -1423.229376 Eh
Sum of electronic and thermal Free Energies -1423.346072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6836 4.1141 5.5785 7.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4970 -201.9119 -245.5444 -10.0303 -4.1590 -19.9011

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