GENERAL INFO

Title: benzofenap_CONF177_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377659
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2106.38868967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3712 -3.0704 -6.0783 11.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8654 -192.5352 -173.0792 -2.0317 15.9049 -5.3287

JOB |

Energies

Energy Value Units
SCF Done: -2106.38868967 Eh
Zero-point correction 0.374851 Eh
Thermal correction to Energy 0.402911 Eh
Thermal correction to Enthalpy 0.403855 Eh
Thermal correction to Gibbs Free Energy 0.314494 Eh
Sum of electronic and zero-point Energies -2106.013839 Eh
Sum of electronic and thermal Energies -2105.985779 Eh
Sum of electronic and thermal Enthalpies -2105.984835 Eh
Sum of electronic and thermal Free Energies -2106.074196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3712 -3.0704 -6.0783 11.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8653 -192.5351 -173.0792 -2.0317 15.9049 -5.3287

JOB |

Energies

Energy Value Units
SCF Done: -2106.38868967 Eh

Energy Value Units
HF -2106.3886897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3712 -3.0704 -6.0783 11.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8654 -192.5351 -173.0792 -2.0317 15.9049 -5.3287

JOB |

Energies

Energy Value Units
SCF Done: -2106.38868967 Eh

Energy Value Units
HF -2106.3886897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3712 -3.0704 -6.0783 11.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8654 -192.5351 -173.0792 -2.0317 15.9049 -5.3287

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.47975556 Eh

Energy Value Units
HF -2106.4797556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2358 -3.0536 -6.1101 11.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5144 -191.8558 -172.6017 -1.9569 16.0417 -5.1516

Report data Creative Commons License
This HTML file Creative Commons License