GENERAL INFO

Title: 000018377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 I 3 N 2 O 3
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: -985.750825419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1928 2.8389 -1.7284 3.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0841 -189.7743 -174.8779 1.6540 6.8787 8.9677

JOB |

Energies

Energy Value Units
SCF Done: -985.750878639 Eh
Zero-point correction 0.257862 Eh
Thermal correction to Energy 0.282644 Eh
Thermal correction to Enthalpy 0.283588 Eh
Thermal correction to Gibbs Free Energy 0.194418 Eh
Sum of electronic and zero-point Energies -985.493017 Eh
Sum of electronic and thermal Energies -985.468235 Eh
Sum of electronic and thermal Enthalpies -985.467291 Eh
Sum of electronic and thermal Free Energies -985.556461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1848 0.2667 3.3127 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8601 -170.3551 -192.5336 -6.9258 2.4131 0.8478

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