GENERAL INFO

Title: iodocarb_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398500
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

JOB |

Energies

Energy Value Units
SCF Done: -528.776508565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 1.1137 -1.9507 2.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7484 -82.6076 -90.7077 0.9037 -5.2463 2.9484

JOB |

Energies

Energy Value Units
SCF Done: -528.776508565 Eh
Zero-point correction 0.192585 Eh
Thermal correction to Energy 0.207000 Eh
Thermal correction to Enthalpy 0.207944 Eh
Thermal correction to Gibbs Free Energy 0.145872 Eh
Sum of electronic and zero-point Energies -528.583923 Eh
Sum of electronic and thermal Energies -528.569509 Eh
Sum of electronic and thermal Enthalpies -528.568564 Eh
Sum of electronic and thermal Free Energies -528.630637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 1.1137 -1.9507 2.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7484 -82.6076 -90.7077 0.9037 -5.2463 2.9484

JOB |

Energies

Energy Value Units
SCF Done: -528.776508565 Eh

Energy Value Units
HF -528.7765086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 1.1137 -1.9507 2.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7484 -82.6076 -90.7077 0.9037 -5.2463 2.9484

JOB |

Energies

Energy Value Units
SCF Done: -528.776508565 Eh

Energy Value Units
HF -528.7765086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 1.1137 -1.9507 2.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7484 -82.6076 -90.7077 0.9037 -5.2463 2.9484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.818935836 Eh

Energy Value Units
HF -528.8189358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.0841 -1.9707 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5917 -82.4395 -90.3481 0.6421 -5.3253 3.0610

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