GENERAL INFO

Title: 000275924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16INO2
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: -720.709650443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 2.1770 -0.7989 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1771 -122.1347 -114.5118 -5.7457 -4.0793 -2.1042

JOB |

Energies

Energy Value Units
SCF Done: -720.709589127 Eh
Zero-point correction 0.266912 Eh
Thermal correction to Energy 0.283123 Eh
Thermal correction to Enthalpy 0.284067 Eh
Thermal correction to Gibbs Free Energy 0.218964 Eh
Sum of electronic and zero-point Energies -720.442677 Eh
Sum of electronic and thermal Energies -720.426466 Eh
Sum of electronic and thermal Enthalpies -720.425522 Eh
Sum of electronic and thermal Free Energies -720.490625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5225 1.8143 1.8880 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4672 -113.8867 -115.0235 11.1670 -1.5868 -1.8475

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