GENERAL INFO

Title: mandipropamid_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399567
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1705.83083313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 3.3955 -5.2789 7.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1393 -167.0335 -168.8408 -4.5899 0.6643 -16.7370

JOB |

Energies

Energy Value Units
SCF Done: -1705.83083313 Eh
Zero-point correction 0.399880 Eh
Thermal correction to Energy 0.428200 Eh
Thermal correction to Enthalpy 0.429145 Eh
Thermal correction to Gibbs Free Energy 0.339260 Eh
Sum of electronic and zero-point Energies -1705.430953 Eh
Sum of electronic and thermal Energies -1705.402633 Eh
Sum of electronic and thermal Enthalpies -1705.401688 Eh
Sum of electronic and thermal Free Energies -1705.491573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 3.3955 -5.2789 7.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1393 -167.0335 -168.8408 -4.5899 0.6643 -16.7370

JOB |

Energies

Energy Value Units
SCF Done: -1705.83083313 Eh

Energy Value Units
HF -1705.8308331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 3.3955 -5.2789 7.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1393 -167.0335 -168.8408 -4.5899 0.6643 -16.7370

JOB |

Energies

Energy Value Units
SCF Done: -1705.83083313 Eh

Energy Value Units
HF -1705.8308331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9555 3.3955 -5.2789 7.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1393 -167.0335 -168.8408 -4.5899 0.6643 -16.7370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92066740 Eh

Energy Value Units
HF -1705.9206674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7677 3.2926 -5.2036 7.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1774 -166.9146 -168.7132 -4.4653 1.5102 -16.3421

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