GENERAL INFO

Title: 000019730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 I 2 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: -808.785754729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8222 -0.0138 1.9472 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7248 -137.2992 -155.5732 -0.1002 -4.5953 0.3432

JOB |

Energies

Energy Value Units
SCF Done: -808.785763934 Eh
Zero-point correction 0.283141 Eh
Thermal correction to Energy 0.306022 Eh
Thermal correction to Enthalpy 0.306967 Eh
Thermal correction to Gibbs Free Energy 0.224224 Eh
Sum of electronic and zero-point Energies -808.502623 Eh
Sum of electronic and thermal Energies -808.479742 Eh
Sum of electronic and thermal Enthalpies -808.478797 Eh
Sum of electronic and thermal Free Energies -808.561540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7555 0.0165 -2.1046 5.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9536 -137.2940 -156.7808 0.0791 -5.2516 0.0308

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