GENERAL INFO

Title: 000062097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 I 1 N 1 O 2
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: -527.941905549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9724 1.8588 -1.1786 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1123 -89.6851 -85.1564 1.3527 2.7898 0.6875

JOB |

Energies

Energy Value Units
SCF Done: -527.941886777 Eh
Zero-point correction 0.188191 Eh
Thermal correction to Energy 0.202172 Eh
Thermal correction to Enthalpy 0.203116 Eh
Thermal correction to Gibbs Free Energy 0.142539 Eh
Sum of electronic and zero-point Energies -527.753696 Eh
Sum of electronic and thermal Energies -527.739715 Eh
Sum of electronic and thermal Enthalpies -527.738771 Eh
Sum of electronic and thermal Free Energies -527.799348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7222 2.0117 1.1051 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4438 -90.8363 -85.0110 4.7230 5.4752 -0.4939

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