GENERAL INFO

Title: 000116138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -870.767678680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9012 0.7141 -0.7495 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7455 -134.8740 -132.0671 -1.1381 -7.7869 -3.9148

JOB |

Energies

Energy Value Units
SCF Done: -870.767540410 Eh
Zero-point correction 0.257402 Eh
Thermal correction to Energy 0.276345 Eh
Thermal correction to Enthalpy 0.277289 Eh
Thermal correction to Gibbs Free Energy 0.206279 Eh
Sum of electronic and zero-point Energies -870.510138 Eh
Sum of electronic and thermal Energies -870.491195 Eh
Sum of electronic and thermal Enthalpies -870.490251 Eh
Sum of electronic and thermal Free Energies -870.561262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8519 0.9310 -0.5394 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3642 -134.5976 -134.1758 0.2997 -7.6300 -3.7681

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