GENERAL INFO

Title: 000127044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -989.648003465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5057 -0.0298 -1.8677 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6643 -148.0429 -150.6871 -13.1589 -12.3127 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -989.647932553 Eh
Zero-point correction 0.364942 Eh
Thermal correction to Energy 0.387091 Eh
Thermal correction to Enthalpy 0.388035 Eh
Thermal correction to Gibbs Free Energy 0.308778 Eh
Sum of electronic and zero-point Energies -989.282991 Eh
Sum of electronic and thermal Energies -989.260842 Eh
Sum of electronic and thermal Enthalpies -989.259898 Eh
Sum of electronic and thermal Free Energies -989.339154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1760 -1.6670 -1.8895 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7522 -145.3343 -149.7972 -16.7745 -3.6881 -0.2391

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