GENERAL INFO

Title: benzofenap_CONF165_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377661
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: -2106.39204194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3494 8.3429 -0.1380 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5244 -176.5562 -188.8546 -4.6150 -21.8199 -3.1640

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Energies

Energy Value Units
SCF Done: -2106.39204194 Eh
Zero-point correction 0.374639 Eh
Thermal correction to Energy 0.402865 Eh
Thermal correction to Enthalpy 0.403809 Eh
Thermal correction to Gibbs Free Energy 0.313912 Eh
Sum of electronic and zero-point Energies -2106.017403 Eh
Sum of electronic and thermal Energies -2105.989177 Eh
Sum of electronic and thermal Enthalpies -2105.988233 Eh
Sum of electronic and thermal Free Energies -2106.078130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3494 8.3429 -0.1380 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5244 -176.5562 -188.8546 -4.6150 -21.8199 -3.1640

JOB |

Energies

Energy Value Units
SCF Done: -2106.39204194 Eh

Energy Value Units
HF -2106.3920419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3494 8.3429 -0.1380 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5244 -176.5562 -188.8546 -4.6150 -21.8199 -3.1640

JOB |

Energies

Energy Value Units
SCF Done: -2106.39204194 Eh

Energy Value Units
HF -2106.3920419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3494 8.3429 -0.1380 9.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5244 -176.5562 -188.8546 -4.6150 -21.8199 -3.1640

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.48283152 Eh

Energy Value Units
HF -2106.4828315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3749 8.3107 -0.2126 9.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2560 -176.0274 -188.4744 -4.6576 -21.4766 -2.9754

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