GENERAL INFO

Title: cinmethylin_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375306
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H26O2
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: -852.307392864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -2.7295 2.5809 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607

JOB |

Energies

Energy Value Units
SCF Done: -852.307392865 Eh
Zero-point correction 0.404353 Eh
Thermal correction to Energy 0.423947 Eh
Thermal correction to Enthalpy 0.424891 Eh
Thermal correction to Gibbs Free Energy 0.355666 Eh
Sum of electronic and zero-point Energies -851.903040 Eh
Sum of electronic and thermal Energies -851.883446 Eh
Sum of electronic and thermal Enthalpies -851.882501 Eh
Sum of electronic and thermal Free Energies -851.951727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -2.7295 2.5809 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607

JOB |

Energies

Energy Value Units
SCF Done: -852.307392864 Eh

Energy Value Units
HF -852.3073929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -2.7295 2.5809 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607

JOB |

Energies

Energy Value Units
SCF Done: -852.307392864 Eh

Energy Value Units
HF -852.3073929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -2.7295 2.5809 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.361072311 Eh

Energy Value Units
HF -852.3610723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 -2.5867 2.4579 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1420 -120.1182 -122.1952 8.1831 -2.0456 2.1406

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