GENERAL INFO

Title: 000132995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 I 1 N 2 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: -931.548440413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6391 -2.4865 0.4107 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2845 -154.2476 -149.5018 -4.8040 -5.6102 -2.1377

JOB |

Energies

Energy Value Units
SCF Done: -931.548361525 Eh
Zero-point correction 0.357907 Eh
Thermal correction to Energy 0.379033 Eh
Thermal correction to Enthalpy 0.379977 Eh
Thermal correction to Gibbs Free Energy 0.302247 Eh
Sum of electronic and zero-point Energies -931.190455 Eh
Sum of electronic and thermal Energies -931.169328 Eh
Sum of electronic and thermal Enthalpies -931.168384 Eh
Sum of electronic and thermal Free Energies -931.246114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 -2.8807 -0.4140 3.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1332 -157.7553 -149.5483 1.4348 -6.0064 3.0096

Report data Creative Commons License
This HTML file Creative Commons License