GENERAL INFO

Title: iodocarb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398499
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: -528.777125946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 1.1432 -1.9849 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0866 -81.6558 -90.3147 -1.8199 5.8263 1.8581

JOB |

Energies

Energy Value Units
SCF Done: -528.777125946 Eh
Zero-point correction 0.192800 Eh
Thermal correction to Energy 0.207055 Eh
Thermal correction to Enthalpy 0.207999 Eh
Thermal correction to Gibbs Free Energy 0.147365 Eh
Sum of electronic and zero-point Energies -528.584326 Eh
Sum of electronic and thermal Energies -528.570071 Eh
Sum of electronic and thermal Enthalpies -528.569127 Eh
Sum of electronic and thermal Free Energies -528.629761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 1.1432 -1.9849 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0867 -81.6558 -90.3147 -1.8199 5.8263 1.8581

JOB |

Energies

Energy Value Units
SCF Done: -528.777125946 Eh

Energy Value Units
HF -528.7771259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 1.1432 -1.9849 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0867 -81.6558 -90.3147 -1.8199 5.8263 1.8581

JOB |

Energies

Energy Value Units
SCF Done: -528.777125946 Eh

Energy Value Units
HF -528.7771259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 1.1432 -1.9849 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0867 -81.6558 -90.3147 -1.8198 5.8263 1.8581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -528.819510317 Eh

Energy Value Units
HF -528.8195103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 1.0997 -1.9924 2.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8088 -81.5130 -89.9796 -1.5222 5.8895 1.9874

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