GENERAL INFO

Title: iodocarb_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398493
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -528.791038230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9808 -0.4457 -3.0868 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -78.6590 -90.2133 3.6501 -7.5927 -3.1024

JOB |

Energies

Energy Value Units
SCF Done: -528.791038230 Eh
Zero-point correction 0.192111 Eh
Thermal correction to Energy 0.206503 Eh
Thermal correction to Enthalpy 0.207447 Eh
Thermal correction to Gibbs Free Energy 0.145969 Eh
Sum of electronic and zero-point Energies -528.598927 Eh
Sum of electronic and thermal Energies -528.584535 Eh
Sum of electronic and thermal Enthalpies -528.583591 Eh
Sum of electronic and thermal Free Energies -528.645069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9808 -0.4457 -3.0868 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -78.6590 -90.2133 3.6500 -7.5927 -3.1024

JOB |

Energies

Energy Value Units
SCF Done: -528.791038230 Eh

Energy Value Units
HF -528.7910382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9808 -0.4457 -3.0868 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -78.6590 -90.2133 3.6500 -7.5927 -3.1024

JOB |

Energies

Energy Value Units
SCF Done: -528.791038230 Eh

Energy Value Units
HF -528.7910382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9808 -0.4457 -3.0868 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -78.6590 -90.2133 3.6500 -7.5927 -3.1024

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.832592384 Eh

Energy Value Units
HF -528.8325924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 -0.4690 -3.1140 3.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6023 -78.3089 -89.9105 4.1035 -7.5850 -3.2738

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