GENERAL INFO

Title: 000056379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 I 1 N 1 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: -836.230135721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0714 2.2196 2.0498 5.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0031 -126.8276 -133.2748 -3.0967 -5.3911 -0.8210

JOB |

Energies

Energy Value Units
SCF Done: -836.230113918 Eh
Zero-point correction 0.315804 Eh
Thermal correction to Energy 0.337384 Eh
Thermal correction to Enthalpy 0.338328 Eh
Thermal correction to Gibbs Free Energy 0.258736 Eh
Sum of electronic and zero-point Energies -835.914310 Eh
Sum of electronic and thermal Energies -835.892730 Eh
Sum of electronic and thermal Enthalpies -835.891786 Eh
Sum of electronic and thermal Free Energies -835.971378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9022 -2.8288 -1.5729 5.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1195 -128.2843 -132.1598 8.6856 7.2075 -2.3335

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