GENERAL INFO

Title: 000000861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 O 4
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: -967.518846171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 -2.1094 0.6389 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3174 -187.1825 -177.8422 7.0770 -10.6860 -4.4481

JOB |

Energies

Energy Value Units
SCF Done: -967.518851562 Eh
Zero-point correction 0.238355 Eh
Thermal correction to Energy 0.262542 Eh
Thermal correction to Enthalpy 0.263486 Eh
Thermal correction to Gibbs Free Energy 0.175956 Eh
Sum of electronic and zero-point Energies -967.280496 Eh
Sum of electronic and thermal Energies -967.256309 Eh
Sum of electronic and thermal Enthalpies -967.255365 Eh
Sum of electronic and thermal Free Energies -967.342896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 1.9895 -0.0774 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8160 -185.0073 -177.0723 6.9859 16.5855 -1.9455

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