GENERAL INFO

Title: etobenzanid_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379817
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1819.91089093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6839 -1.9060 3.0566 5.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -145.4205 -145.0792 -11.9528 -8.1738 8.0201

JOB |

Energies

Energy Value Units
SCF Done: -1819.91089093 Eh
Zero-point correction 0.282066 Eh
Thermal correction to Energy 0.302842 Eh
Thermal correction to Enthalpy 0.303786 Eh
Thermal correction to Gibbs Free Energy 0.227687 Eh
Sum of electronic and zero-point Energies -1819.628825 Eh
Sum of electronic and thermal Energies -1819.608049 Eh
Sum of electronic and thermal Enthalpies -1819.607105 Eh
Sum of electronic and thermal Free Energies -1819.683204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6839 -1.9060 3.0566 5.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -145.4205 -145.0792 -11.9528 -8.1738 8.0201

JOB |

Energies

Energy Value Units
SCF Done: -1819.91089093 Eh

Energy Value Units
HF -1819.9108909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6839 -1.9060 3.0566 5.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -145.4205 -145.0792 -11.9528 -8.1738 8.0201

JOB |

Energies

Energy Value Units
SCF Done: -1819.91089093 Eh

Energy Value Units
HF -1819.9108909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6839 -1.9060 3.0566 5.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4203 -145.4205 -145.0792 -11.9528 -8.1738 8.0201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.98389710 Eh

Energy Value Units
HF -1819.9838971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7226 -1.9183 3.0307 5.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4439 -145.2287 -144.3713 -11.8150 -7.9624 7.8552

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