GENERAL INFO

Title: clomeprop_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378141
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1744.68407433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1610 -1.0389 0.5509 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7430 -129.9130 -142.7019 15.0328 -0.2457 1.3122

JOB |

Energies

Energy Value Units
SCF Done: -1744.68407433 Eh
Zero-point correction 0.276669 Eh
Thermal correction to Energy 0.296535 Eh
Thermal correction to Enthalpy 0.297480 Eh
Thermal correction to Gibbs Free Energy 0.225163 Eh
Sum of electronic and zero-point Energies -1744.407405 Eh
Sum of electronic and thermal Energies -1744.387539 Eh
Sum of electronic and thermal Enthalpies -1744.386595 Eh
Sum of electronic and thermal Free Energies -1744.458912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1610 -1.0389 0.5509 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7430 -129.9130 -142.7019 15.0328 -0.2457 1.3122

JOB |

Energies

Energy Value Units
SCF Done: -1744.68407433 Eh

Energy Value Units
HF -1744.6840743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1610 -1.0389 0.5509 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7431 -129.9130 -142.7019 15.0328 -0.2457 1.3122

JOB |

Energies

Energy Value Units
SCF Done: -1744.68407433 Eh

Energy Value Units
HF -1744.6840743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1610 -1.0389 0.5509 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7431 -129.9130 -142.7019 15.0328 -0.2457 1.3122

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.75101828 Eh

Energy Value Units
HF -1744.7510183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0856 -1.0384 0.6023 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1285 -130.0733 -142.0157 14.7863 -0.1314 1.3972

Report data Creative Commons License
This HTML file Creative Commons License