GENERAL INFO

Title: 000183955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -872.668363227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4349 -3.8492 -0.3482 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3680 -142.6774 -135.4711 1.3824 -8.1270 -5.1789

JOB |

Energies

Energy Value Units
SCF Done: -872.668381928 Eh
Zero-point correction 0.272124 Eh
Thermal correction to Energy 0.290839 Eh
Thermal correction to Enthalpy 0.291783 Eh
Thermal correction to Gibbs Free Energy 0.221783 Eh
Sum of electronic and zero-point Energies -872.396258 Eh
Sum of electronic and thermal Energies -872.377543 Eh
Sum of electronic and thermal Enthalpies -872.376598 Eh
Sum of electronic and thermal Free Energies -872.446599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9357 3.4604 -2.0347 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1100 -131.9060 -142.3544 6.0625 6.9569 7.2309

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