GENERAL INFO

Title: cinmethylin_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266174
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: -852.308021765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2118 -4.2813 4.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8934 -114.5044 -125.0398 1.2699 5.3807 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021765 Eh
Zero-point correction 0.404278 Eh
Thermal correction to Energy 0.423834 Eh
Thermal correction to Enthalpy 0.424778 Eh
Thermal correction to Gibbs Free Energy 0.356615 Eh
Sum of electronic and zero-point Energies -851.903744 Eh
Sum of electronic and thermal Energies -851.884188 Eh
Sum of electronic and thermal Enthalpies -851.883244 Eh
Sum of electronic and thermal Free Energies -851.951406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2118 -4.2813 4.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8934 -114.5044 -125.0398 1.2699 5.3807 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021765 Eh

Energy Value Units
HF -852.3080218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2118 -4.2813 4.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8934 -114.5044 -125.0398 1.2699 5.3807 4.6375

JOB |

Energies

Energy Value Units
SCF Done: -852.308021765 Eh

Energy Value Units
HF -852.3080218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -0.2118 -4.2813 4.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8934 -114.5044 -125.0398 1.2699 5.3807 4.6375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.361734823 Eh

Energy Value Units
HF -852.3617348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6140 -0.1981 -4.1051 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1972 -114.7691 -124.8436 1.2721 5.1192 4.4733

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