GENERAL INFO

Title: 000194307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 I 1 N 2 O 1
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: -585.439373624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 -4.3477 0.6570 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8211 -107.8620 -98.0488 0.6024 1.9085 0.9483

JOB |

Energies

Energy Value Units
SCF Done: -585.439370968 Eh
Zero-point correction 0.233747 Eh
Thermal correction to Energy 0.249901 Eh
Thermal correction to Enthalpy 0.250845 Eh
Thermal correction to Gibbs Free Energy 0.188476 Eh
Sum of electronic and zero-point Energies -585.205624 Eh
Sum of electronic and thermal Energies -585.189470 Eh
Sum of electronic and thermal Enthalpies -585.188526 Eh
Sum of electronic and thermal Free Energies -585.250895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3754 2.7973 -0.3408 4.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9636 -98.9584 -97.7518 2.3684 -0.9121 -1.7491

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