GENERAL INFO

Title: iodocarb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398491
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -528.790774143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 1.1676 2.8736 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757

JOB |

Energies

Energy Value Units
SCF Done: -528.790774143 Eh
Zero-point correction 0.191848 Eh
Thermal correction to Energy 0.206251 Eh
Thermal correction to Enthalpy 0.207195 Eh
Thermal correction to Gibbs Free Energy 0.145776 Eh
Sum of electronic and zero-point Energies -528.598926 Eh
Sum of electronic and thermal Energies -528.584523 Eh
Sum of electronic and thermal Enthalpies -528.583579 Eh
Sum of electronic and thermal Free Energies -528.644999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 1.1676 2.8736 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757

JOB |

Energies

Energy Value Units
SCF Done: -528.790774143 Eh

Energy Value Units
HF -528.7907741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 1.1676 2.8736 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757

JOB |

Energies

Energy Value Units
SCF Done: -528.790774143 Eh

Energy Value Units
HF -528.7907741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 1.1676 2.8736 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.832093639 Eh

Energy Value Units
HF -528.8320936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 1.1291 2.9426 3.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2848 -79.2342 -86.1659 -5.8556 -8.8112 -2.1263

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