GENERAL INFO

Title: iodocarb_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398488
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: -528.790839312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -0.4649 -3.3713 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462

JOB |

Energies

Energy Value Units
SCF Done: -528.790839312 Eh
Zero-point correction 0.191799 Eh
Thermal correction to Energy 0.206230 Eh
Thermal correction to Enthalpy 0.207175 Eh
Thermal correction to Gibbs Free Energy 0.145417 Eh
Sum of electronic and zero-point Energies -528.599040 Eh
Sum of electronic and thermal Energies -528.584609 Eh
Sum of electronic and thermal Enthalpies -528.583665 Eh
Sum of electronic and thermal Free Energies -528.645422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -0.4649 -3.3713 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462

JOB |

Energies

Energy Value Units
SCF Done: -528.790839312 Eh

Energy Value Units
HF -528.7908393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -0.4649 -3.3713 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462

JOB |

Energies

Energy Value Units
SCF Done: -528.790839312 Eh

Energy Value Units
HF -528.7908393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 -0.4649 -3.3713 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -78.0851 -90.3551 3.7592 -8.0626 -3.3462

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.832163747 Eh

Energy Value Units
HF -528.8321637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0532 -0.4929 -3.4112 3.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8255 -77.6918 -90.0509 4.2853 -8.0642 -3.5263

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