GENERAL INFO

Title: iodocarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398492
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: -528.790839304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 -0.4636 -3.3705 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438

JOB |

Energies

Energy Value Units
SCF Done: -528.790839304 Eh
Zero-point correction 0.191798 Eh
Thermal correction to Energy 0.206230 Eh
Thermal correction to Enthalpy 0.207174 Eh
Thermal correction to Gibbs Free Energy 0.145414 Eh
Sum of electronic and zero-point Energies -528.599041 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 -528.645426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 -0.4636 -3.3705 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438

JOB |

Energies

Energy Value Units
SCF Done: -528.790839304 Eh

Energy Value Units
HF -528.7908393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 -0.4636 -3.3705 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438

JOB |

Energies

Energy Value Units
SCF Done: -528.790839304 Eh

Energy Value Units
HF -528.7908393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 -0.4636 -3.3705 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.832163606 Eh

Energy Value Units
HF -528.8321636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0538 -0.4916 -3.4105 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8188 -77.6895 -90.0505 -4.2908 8.0649 -3.5239

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