GENERAL INFO

Title: iodocarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398497
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H12INO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -528.790921123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 0.8218 2.7806 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662

JOB |

Energies

Energy Value Units
SCF Done: -528.790921123 Eh
Zero-point correction 0.191961 Eh
Thermal correction to Energy 0.206416 Eh
Thermal correction to Enthalpy 0.207360 Eh
Thermal correction to Gibbs Free Energy 0.145183 Eh
Sum of electronic and zero-point Energies -528.598960 Eh
Sum of electronic and thermal Energies -528.584505 Eh
Sum of electronic and thermal Enthalpies -528.583561 Eh
Sum of electronic and thermal Free Energies -528.645738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 0.8218 2.7806 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662

JOB |

Energies

Energy Value Units
SCF Done: -528.790921123 Eh

Energy Value Units
HF -528.7909211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 0.8218 2.7806 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662

JOB |

Energies

Energy Value Units
SCF Done: -528.790921123 Eh

Energy Value Units
HF -528.7909211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 0.8218 2.7806 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1207 -80.0441 -86.7937 -4.4862 -8.2905 -2.0662

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -528.832471335 Eh

Energy Value Units
HF -528.8324713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0774 0.7812 2.8335 3.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7423 -79.7154 -86.5246 -4.7747 -8.2928 -1.9126

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