GENERAL INFO

Title: cinmethylin_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375309
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: -852.308021761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2114 -4.2811 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8958 -114.5061 -125.0408 1.2696 5.3793 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021761 Eh
Zero-point correction 0.404281 Eh
Thermal correction to Energy 0.423837 Eh
Thermal correction to Enthalpy 0.424781 Eh
Thermal correction to Gibbs Free Energy 0.356615 Eh
Sum of electronic and zero-point Energies -851.903741 Eh
Sum of electronic and thermal Energies -851.884185 Eh
Sum of electronic and thermal Enthalpies -851.883241 Eh
Sum of electronic and thermal Free Energies -851.951407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2114 -4.2811 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8958 -114.5061 -125.0408 1.2696 5.3793 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021761 Eh

Energy Value Units
HF -852.3080218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2114 -4.2811 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8958 -114.5061 -125.0408 1.2696 5.3793 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021761 Eh

Energy Value Units
HF -852.3080218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2114 -4.2811 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8958 -114.5061 -125.0408 1.2696 5.3793 4.6375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.361735755 Eh

Energy Value Units
HF -852.3617358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6140 -0.1977 -4.1049 4.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1995 -114.7707 -124.8446 1.2718 5.1179 4.4733

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