GENERAL INFO

Title: 000282798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10INO2
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: -564.890645619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1683 -2.9186 0.8731 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8595 -89.9632 -94.0531 5.9674 1.0903 -0.8762

JOB |

Energies

Energy Value Units
SCF Done: -564.890633073 Eh
Zero-point correction 0.173874 Eh
Thermal correction to Energy 0.187336 Eh
Thermal correction to Enthalpy 0.188281 Eh
Thermal correction to Gibbs Free Energy 0.132254 Eh
Sum of electronic and zero-point Energies -564.716759 Eh
Sum of electronic and thermal Energies -564.703297 Eh
Sum of electronic and thermal Enthalpies -564.702352 Eh
Sum of electronic and thermal Free Energies -564.758379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5828 4.9031 0.3384 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5792 -86.2604 -94.2331 0.8782 -1.2086 1.6375

Report data Creative Commons License
This HTML file Creative Commons License