GENERAL INFO

Title: 000245194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10INO4
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: -753.278137831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8261 -0.1932 -1.6140 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2308 -110.5134 -108.4189 -16.2238 -8.8873 2.0973

JOB |

Energies

Energy Value Units
SCF Done: -753.278066290 Eh
Zero-point correction 0.188104 Eh
Thermal correction to Energy 0.203651 Eh
Thermal correction to Enthalpy 0.204595 Eh
Thermal correction to Gibbs Free Energy 0.141646 Eh
Sum of electronic and zero-point Energies -753.089962 Eh
Sum of electronic and thermal Energies -753.074415 Eh
Sum of electronic and thermal Enthalpies -753.073471 Eh
Sum of electronic and thermal Free Energies -753.136421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6706 0.6024 1.5845 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3419 -114.4664 -105.2793 9.4476 -12.9806 1.8814

Report data Creative Commons License
This HTML file Creative Commons License