GENERAL INFO

Title: etobenzanid_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379814
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: -1819.91086546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6586 -0.5838 -4.0525 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3342 -143.4789 -146.9203 15.7950 1.6919 -3.2401

JOB |

Energies

Energy Value Units
SCF Done: -1819.91086546 Eh
Zero-point correction 0.282489 Eh
Thermal correction to Energy 0.303130 Eh
Thermal correction to Enthalpy 0.304075 Eh
Thermal correction to Gibbs Free Energy 0.229097 Eh
Sum of electronic and zero-point Energies -1819.628376 Eh
Sum of electronic and thermal Energies -1819.607735 Eh
Sum of electronic and thermal Enthalpies -1819.606791 Eh
Sum of electronic and thermal Free Energies -1819.681769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6586 -0.5838 -4.0525 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3342 -143.4789 -146.9203 15.7950 1.6919 -3.2401

JOB |

Energies

Energy Value Units
SCF Done: -1819.91086546 Eh

Energy Value Units
HF -1819.9108655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6586 -0.5838 -4.0525 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3342 -143.4789 -146.9203 15.7950 1.6919 -3.2401

JOB |

Energies

Energy Value Units
SCF Done: -1819.91086546 Eh

Energy Value Units
HF -1819.9108655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6586 -0.5838 -4.0525 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3342 -143.4789 -146.9203 15.7950 1.6919 -3.2401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.98390553 Eh

Energy Value Units
HF -1819.9839055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7160 -0.5941 -4.0152 5.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4026 -143.3010 -146.2029 15.4941 1.5853 -3.3911

Report data Creative Commons License
This HTML file Creative Commons License