GENERAL INFO

Title: benzofenap_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377663
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: -2106.39204203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3510 8.3427 -0.1394 9.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5227 -176.5509 -188.8520 -4.6130 -21.8067 -3.1517

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Energies

Energy Value Units
SCF Done: -2106.39204203 Eh
Zero-point correction 0.374637 Eh
Thermal correction to Energy 0.402864 Eh
Thermal correction to Enthalpy 0.403809 Eh
Thermal correction to Gibbs Free Energy 0.313907 Eh
Sum of electronic and zero-point Energies -2106.017405 Eh
Sum of electronic and thermal Energies -2105.989178 Eh
Sum of electronic and thermal Enthalpies -2105.988234 Eh
Sum of electronic and thermal Free Energies -2106.078135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3510 8.3427 -0.1394 9.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5227 -176.5509 -188.8520 -4.6130 -21.8067 -3.1517

JOB |

Energies

Energy Value Units
SCF Done: -2106.39204203 Eh

Energy Value Units
HF -2106.392042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3510 8.3427 -0.1394 9.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5227 -176.5509 -188.8520 -4.6130 -21.8067 -3.1517

JOB |

Energies

Energy Value Units
SCF Done: -2106.39204203 Eh

Energy Value Units
HF -2106.392042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3510 8.3427 -0.1394 9.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5227 -176.5509 -188.8520 -4.6130 -21.8067 -3.1517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2106.48283134 Eh

Energy Value Units
HF -2106.4828313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3765 8.3107 -0.2141 9.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2546 -176.0223 -188.4716 -4.6554 -21.4634 -2.9632

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