GENERAL INFO

Title: ioxynil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H3I2NO
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: -421.387155398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -3.9798 0.0009 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -421.387155398 Eh
Zero-point correction 0.081760 Eh
Thermal correction to Energy 0.092310 Eh
Thermal correction to Enthalpy 0.093254 Eh
Thermal correction to Gibbs Free Energy 0.042063 Eh
Sum of electronic and zero-point Energies -421.305395 Eh
Sum of electronic and thermal Energies -421.294845 Eh
Sum of electronic and thermal Enthalpies -421.293901 Eh
Sum of electronic and thermal Free Energies -421.345093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -3.9798 0.0009 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -421.387155398 Eh

Energy Value Units
HF -421.3871554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -3.9798 0.0009 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -421.387155398 Eh

Energy Value Units
HF -421.3871554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -3.9798 0.0009 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -421.422474205 Eh

Energy Value Units
HF -421.4224742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4786 -4.0934 0.0010 4.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2458 -115.3568 -93.6779 2.6902 -0.0000 0.0049

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