GENERAL INFO

Title: iodocarb_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398496
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: -528.791230601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 1.4315 -2.8408 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6184 -81.4046 -91.3781 -0.3828 -6.3865 5.1509

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Energies

Energy Value Units
SCF Done: -528.791230601 Eh
Zero-point correction 0.192083 Eh
Thermal correction to Energy 0.206428 Eh
Thermal correction to Enthalpy 0.207372 Eh
Thermal correction to Gibbs Free Energy 0.145415 Eh
Sum of electronic and zero-point Energies -528.599148 Eh
Sum of electronic and thermal Energies -528.584802 Eh
Sum of electronic and thermal Enthalpies -528.583858 Eh
Sum of electronic and thermal Free Energies -528.645815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 1.4315 -2.8408 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6184 -81.4046 -91.3781 -0.3828 -6.3865 5.1509

JOB |

Energies

Energy Value Units
SCF Done: -528.791230601 Eh

Energy Value Units
HF -528.7912306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 1.4315 -2.8408 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6184 -81.4046 -91.3781 -0.3827 -6.3865 5.1509

JOB |

Energies

Energy Value Units
SCF Done: -528.791230601 Eh

Energy Value Units
HF -528.7912306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0200 1.4315 -2.8408 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6184 -81.4046 -91.3781 -0.3827 -6.3865 5.1509

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -528.832662226 Eh

Energy Value Units
HF -528.8326622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0252 1.4508 -2.8708 3.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1190 -81.2189 -91.0312 -0.8132 -6.5503 5.2785

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