GENERAL INFO

Title: 000043196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 I 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: -741.735838893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 0.3754 0.0049 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1769 -124.4967 -106.9686 5.2513 0.0198 -0.2069

JOB |

Energies

Energy Value Units
SCF Done: -741.735813931 Eh
Zero-point correction 0.272679 Eh
Thermal correction to Energy 0.290679 Eh
Thermal correction to Enthalpy 0.291624 Eh
Thermal correction to Gibbs Free Energy 0.221313 Eh
Sum of electronic and zero-point Energies -741.463135 Eh
Sum of electronic and thermal Energies -741.445135 Eh
Sum of electronic and thermal Enthalpies -741.444190 Eh
Sum of electronic and thermal Free Energies -741.514501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7643 0.1667 -0.0009 1.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8181 -122.9214 -106.9666 -6.0169 -0.0064 0.0866

Report data Creative Commons License
This HTML file Creative Commons License