GENERAL INFO

Title: 000142029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 I 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: -399.741106626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 0.0169 -0.0010 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3790 -76.2178 -85.8780 0.0227 0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -399.741106087 Eh
Zero-point correction 0.198464 Eh
Thermal correction to Energy 0.210241 Eh
Thermal correction to Enthalpy 0.211185 Eh
Thermal correction to Gibbs Free Energy 0.159375 Eh
Sum of electronic and zero-point Energies -399.542642 Eh
Sum of electronic and thermal Energies -399.530865 Eh
Sum of electronic and thermal Enthalpies -399.529921 Eh
Sum of electronic and thermal Free Energies -399.581731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6667 0.0048 0.0000 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2956 -76.2178 -85.8781 0.0317 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License