GENERAL INFO

Title: iodocarb_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398489
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: -528.791176428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -0.2779 3.1274 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -528.791176428 Eh
Zero-point correction 0.192082 Eh
Thermal correction to Energy 0.206305 Eh
Thermal correction to Enthalpy 0.207250 Eh
Thermal correction to Gibbs Free Energy 0.146488 Eh
Sum of electronic and zero-point Energies -528.599094 Eh
Sum of electronic and thermal Energies -528.584871 Eh
Sum of electronic and thermal Enthalpies -528.583927 Eh
Sum of electronic and thermal Free Energies -528.644688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -0.2779 3.1274 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -528.791176428 Eh

Energy Value Units
HF -528.7911764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -0.2779 3.1274 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -528.791176428 Eh

Energy Value Units
HF -528.7911764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -0.2779 3.1274 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6326 -78.8638 -88.1166 -0.6726 9.1940 -0.7938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.832378810 Eh

Energy Value Units
HF -528.8323788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2330 -0.3269 3.1738 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0925 -78.7148 -87.7185 -0.3892 9.3309 -0.6720

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