GENERAL INFO

Title: iodocarb_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398502
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: -528.776508553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 1.1144 -1.9509 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7573 -82.6050 -90.7074 0.9068 -5.2451 2.9481

JOB |

Energies

Energy Value Units
SCF Done: -528.776508553 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 0.145863 Eh
Sum of electronic and zero-point Energies -528.583924 Eh
Sum of electronic and thermal Energies -528.569508 Eh
Sum of electronic and thermal Enthalpies -528.568564 Eh
Sum of electronic and thermal Free Energies -528.630646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 1.1144 -1.9509 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7573 -82.6050 -90.7074 0.9068 -5.2451 2.9481

JOB |

Energies

Energy Value Units
SCF Done: -528.776508553 Eh

Energy Value Units
HF -528.7765086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 1.1144 -1.9509 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7573 -82.6050 -90.7074 0.9068 -5.2451 2.9481

JOB |

Energies

Energy Value Units
SCF Done: -528.776508553 Eh

Energy Value Units
HF -528.7765086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 1.1144 -1.9509 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7573 -82.6050 -90.7074 0.9068 -5.2451 2.9481

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.818935079 Eh

Energy Value Units
HF -528.8189351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 1.0848 -1.9708 2.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6006 -82.4367 -90.3479 0.6451 -5.3242 3.0607

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