GENERAL INFO

Title: 000152424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 I 4 N 1 O 10
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: -1662.30435137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 -6.0776 -2.5954 6.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6172 -248.2370 -262.4874 -2.5357 -20.7691 6.3091

JOB |

Energies

Energy Value Units
SCF Done: -1662.30412802 Eh
Zero-point correction 0.374862 Eh
Thermal correction to Energy 0.411428 Eh
Thermal correction to Enthalpy 0.412372 Eh
Thermal correction to Gibbs Free Energy 0.295707 Eh
Sum of electronic and zero-point Energies -1661.929266 Eh
Sum of electronic and thermal Energies -1661.892700 Eh
Sum of electronic and thermal Enthalpies -1661.891756 Eh
Sum of electronic and thermal Free Energies -1662.008421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 -6.3507 1.8479 6.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3477 -239.8085 -264.8159 5.1457 -20.0120 -4.6972

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