GENERAL INFO

Title: mandipropamid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399571
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22ClNO4
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

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Energies

Energy Value Units
SCF Done: -1705.83660399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 2.1135 -5.0287 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7622 -167.9391 -166.7748 8.1184 -0.6104 -4.4325

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Energies

Energy Value Units
SCF Done: -1705.83660399 Eh
Zero-point correction 0.400131 Eh
Thermal correction to Energy 0.428328 Eh
Thermal correction to Enthalpy 0.429272 Eh
Thermal correction to Gibbs Free Energy 0.339386 Eh
Sum of electronic and zero-point Energies -1705.436473 Eh
Sum of electronic and thermal Energies -1705.408276 Eh
Sum of electronic and thermal Enthalpies -1705.407332 Eh
Sum of electronic and thermal Free Energies -1705.497218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 2.1135 -5.0287 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7622 -167.9391 -166.7748 8.1184 -0.6104 -4.4325

JOB |

Energies

Energy Value Units
SCF Done: -1705.83660399 Eh

Energy Value Units
HF -1705.836604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 2.1135 -5.0287 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7622 -167.9391 -166.7748 8.1184 -0.6104 -4.4325

JOB |

Energies

Energy Value Units
SCF Done: -1705.83660399 Eh

Energy Value Units
HF -1705.836604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 2.1135 -5.0287 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7622 -167.9391 -166.7748 8.1184 -0.6104 -4.4325

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1705.92685608 Eh

Energy Value Units
HF -1705.9268561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 2.0706 -4.9336 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2532 -168.0062 -166.7907 7.8240 -0.0119 -4.3089

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