GENERAL INFO

Title: 000057970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 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: -1006.99668164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5251 1.4647 -6.0452 6.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6282 -166.5706 -180.4820 4.8787 -14.1531 -7.4640

JOB |

Energies

Energy Value Units
SCF Done: -1006.99654556 Eh
Zero-point correction 0.279271 Eh
Thermal correction to Energy 0.306282 Eh
Thermal correction to Enthalpy 0.307226 Eh
Thermal correction to Gibbs Free Energy 0.212692 Eh
Sum of electronic and zero-point Energies -1006.717274 Eh
Sum of electronic and thermal Energies -1006.690263 Eh
Sum of electronic and thermal Enthalpies -1006.689319 Eh
Sum of electronic and thermal Free Energies -1006.783854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4200 2.5524 -5.7182 6.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1253 -161.4873 -184.7210 5.4579 -6.0849 -5.9394

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