GENERAL INFO

Title: mepronil_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423996
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
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: -864.761793561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 -1.4230 2.3298 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7098 -98.2956 -118.2843 0.0433 11.8204 5.7865

JOB |

Energies

Energy Value Units
SCF Done: -864.761793561 Eh
Zero-point correction 0.322853 Eh
Thermal correction to Energy 0.341703 Eh
Thermal correction to Enthalpy 0.342647 Eh
Thermal correction to Gibbs Free Energy 0.275197 Eh
Sum of electronic and zero-point Energies -864.438940 Eh
Sum of electronic and thermal Energies -864.420090 Eh
Sum of electronic and thermal Enthalpies -864.419146 Eh
Sum of electronic and thermal Free Energies -864.486596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 -1.4230 2.3298 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7098 -98.2956 -118.2843 0.0433 11.8204 5.7865

JOB |

Energies

Energy Value Units
SCF Done: -864.761793561 Eh

Energy Value Units
HF -864.7617936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 -1.4230 2.3298 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7098 -98.2956 -118.2843 0.0433 11.8204 5.7865

JOB |

Energies

Energy Value Units
SCF Done: -864.761793561 Eh

Energy Value Units
HF -864.7617936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8364 -1.4230 2.3298 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7098 -98.2956 -118.2843 0.0433 11.8204 5.7865

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.820560666 Eh

Energy Value Units
HF -864.8205607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8747 -1.4213 2.3010 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7784 -98.7195 -118.1125 0.0640 11.7808 5.5545

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