GENERAL INFO

Title: 000253751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14INO2
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: -681.460339970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 -2.4437 3.3933 4.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1276 -109.7350 -110.5007 -2.9102 2.7537 8.8858

JOB |

Energies

Energy Value Units
SCF Done: -681.460271210 Eh
Zero-point correction 0.238093 Eh
Thermal correction to Energy 0.253668 Eh
Thermal correction to Enthalpy 0.254612 Eh
Thermal correction to Gibbs Free Energy 0.192462 Eh
Sum of electronic and zero-point Energies -681.222178 Eh
Sum of electronic and thermal Energies -681.206603 Eh
Sum of electronic and thermal Enthalpies -681.205659 Eh
Sum of electronic and thermal Free Energies -681.267809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1425 3.3504 2.3089 4.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7331 -109.3667 -104.0544 2.5297 0.6982 -4.5441

Report data Creative Commons License
This HTML file Creative Commons License