GENERAL INFO

Title: dimethomorph_Z_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399620
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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: -1629.71174184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 2.3743 3.4240 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3901 -178.1495 -163.9266 -3.3465 14.9421 -20.3724

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Energies

Energy Value Units
SCF Done: -1629.71174184 Eh
Zero-point correction 0.394512 Eh
Thermal correction to Energy 0.419341 Eh
Thermal correction to Enthalpy 0.420285 Eh
Thermal correction to Gibbs Free Energy 0.338315 Eh
Sum of electronic and zero-point Energies -1629.317230 Eh
Sum of electronic and thermal Energies -1629.292401 Eh
Sum of electronic and thermal Enthalpies -1629.291456 Eh
Sum of electronic and thermal Free Energies -1629.373427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 2.3743 3.4240 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3901 -178.1495 -163.9266 -3.3465 14.9421 -20.3724

JOB |

Energies

Energy Value Units
SCF Done: -1629.71174184 Eh

Energy Value Units
HF -1629.7117418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 2.3743 3.4240 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3901 -178.1495 -163.9266 -3.3465 14.9421 -20.3724

JOB |

Energies

Energy Value Units
SCF Done: -1629.71174184 Eh

Energy Value Units
HF -1629.7117418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 2.3743 3.4240 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3901 -178.1495 -163.9266 -3.3465 14.9421 -20.3724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.79635776 Eh

Energy Value Units
HF -1629.7963578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3174 2.5406 3.5075 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1070 -176.9636 -163.7500 -3.7838 13.9174 -20.0815

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