GENERAL INFO

Title: 000032295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -931.856866177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8469 1.6131 1.4622 3.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7910 -168.2346 -182.2228 10.5884 -16.8496 5.3341

JOB |

Energies

Energy Value Units
SCF Done: -931.856955878 Eh
Zero-point correction 0.275018 Eh
Thermal correction to Energy 0.301096 Eh
Thermal correction to Enthalpy 0.302040 Eh
Thermal correction to Gibbs Free Energy 0.210043 Eh
Sum of electronic and zero-point Energies -931.581938 Eh
Sum of electronic and thermal Energies -931.555860 Eh
Sum of electronic and thermal Enthalpies -931.554916 Eh
Sum of electronic and thermal Free Energies -931.646913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6829 -1.7477 -1.6124 3.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2934 -168.3954 -178.1088 -9.9610 19.7664 0.6715

Report data Creative Commons License
This HTML file Creative Commons License