GENERAL INFO

Title: 000135056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 I 1 N 1 O 2
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: -723.007178998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0306 1.0421 2.4922 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6749 -99.9704 -121.5751 -3.4482 3.0887 -1.7558

JOB |

Energies

Energy Value Units
SCF Done: -723.007184127 Eh
Zero-point correction 0.305132 Eh
Thermal correction to Energy 0.325093 Eh
Thermal correction to Enthalpy 0.326037 Eh
Thermal correction to Gibbs Free Energy 0.254417 Eh
Sum of electronic and zero-point Energies -722.702052 Eh
Sum of electronic and thermal Energies -722.682091 Eh
Sum of electronic and thermal Enthalpies -722.681147 Eh
Sum of electronic and thermal Free Energies -722.752768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 -1.1935 -2.5603 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3391 -99.9819 -122.4649 2.9543 -0.3336 -2.5572

Report data Creative Commons License
This HTML file Creative Commons License