GENERAL INFO

Title: 000119286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 I 1 N 1 O 1
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: -569.419394437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1217 -0.8183 -0.4572 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1393 -101.8910 -100.7970 -8.9079 -1.2568 0.3046

JOB |

Energies

Energy Value Units
SCF Done: -569.419357010 Eh
Zero-point correction 0.246513 Eh
Thermal correction to Energy 0.262394 Eh
Thermal correction to Enthalpy 0.263338 Eh
Thermal correction to Gibbs Free Energy 0.202491 Eh
Sum of electronic and zero-point Energies -569.172844 Eh
Sum of electronic and thermal Energies -569.156963 Eh
Sum of electronic and thermal Enthalpies -569.156019 Eh
Sum of electronic and thermal Free Energies -569.216866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 -2.0465 0.4841 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8250 -110.7853 -100.9444 -2.8421 -0.0311 0.7098

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