GENERAL INFO

Title: iodocarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398490
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: -528.792392076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.0582 -3.3557 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083

JOB |

Energies

Energy Value Units
SCF Done: -528.792392076 Eh
Zero-point correction 0.192253 Eh
Thermal correction to Energy 0.206358 Eh
Thermal correction to Enthalpy 0.207302 Eh
Thermal correction to Gibbs Free Energy 0.147711 Eh
Sum of electronic and zero-point Energies -528.600139 Eh
Sum of electronic and thermal Energies -528.586034 Eh
Sum of electronic and thermal Enthalpies -528.585090 Eh
Sum of electronic and thermal Free Energies -528.644681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.0582 -3.3557 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083

JOB |

Energies

Energy Value Units
SCF Done: -528.792392076 Eh

Energy Value Units
HF -528.7923921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.0582 -3.3557 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083

JOB |

Energies

Energy Value Units
SCF Done: -528.792392076 Eh

Energy Value Units
HF -528.7923921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 2.0582 -3.3557 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.833500177 Eh

Energy Value Units
HF -528.8335002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0555 2.0630 -3.3824 3.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8973 -78.8550 -90.9924 -2.5735 8.8810 3.4730

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