GENERAL INFO

Title: benzofenap_CONF148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377668
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20Cl2N2O3
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: -2106.39632534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6345 6.6682 4.8819 9.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9086 -183.9659 -185.4783 13.7690 0.3666 6.6678

JOB |

Energies

Energy Value Units
SCF Done: -2106.39632534 Eh
Zero-point correction 0.374817 Eh
Thermal correction to Energy 0.402218 Eh
Thermal correction to Enthalpy 0.403162 Eh
Thermal correction to Gibbs Free Energy 0.315386 Eh
Sum of electronic and zero-point Energies -2106.021508 Eh
Sum of electronic and thermal Energies -2105.994107 Eh
Sum of electronic and thermal Enthalpies -2105.993163 Eh
Sum of electronic and thermal Free Energies -2106.080939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6345 6.6682 4.8819 9.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9086 -183.9659 -185.4783 13.7690 0.3666 6.6678

JOB |

Energies

Energy Value Units
SCF Done: -2106.39632534 Eh

Energy Value Units
HF -2106.3963253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6345 6.6682 4.8819 9.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9086 -183.9659 -185.4783 13.7690 0.3666 6.6678

JOB |

Energies

Energy Value Units
SCF Done: -2106.39632534 Eh

Energy Value Units
HF -2106.3963253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6345 6.6682 4.8819 9.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9086 -183.9659 -185.4783 13.7690 0.3666 6.6678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.48743843 Eh

Energy Value Units
HF -2106.4874384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6235 6.5701 4.9072 9.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6559 -183.4444 -185.1220 13.5573 0.4951 6.6098

Report data Creative Commons License
This HTML file Creative Commons License