GENERAL INFO

Title: diethofencarb_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273686
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NO4
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: -902.111799348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -3.5115 0.6905 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1588 -97.7087 -117.6711 -7.2885 -3.6506 2.5948

JOB |

Energies

Energy Value Units
SCF Done: -902.111799348 Eh
Zero-point correction 0.335932 Eh
Thermal correction to Energy 0.356600 Eh
Thermal correction to Enthalpy 0.357544 Eh
Thermal correction to Gibbs Free Energy 0.284650 Eh
Sum of electronic and zero-point Energies -901.775868 Eh
Sum of electronic and thermal Energies -901.755200 Eh
Sum of electronic and thermal Enthalpies -901.754256 Eh
Sum of electronic and thermal Free Energies -901.827150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -3.5115 0.6905 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1588 -97.7087 -117.6711 -7.2885 -3.6506 2.5948

JOB |

Energies

Energy Value Units
SCF Done: -902.111799348 Eh

Energy Value Units
HF -902.1117993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -3.5115 0.6905 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1588 -97.7087 -117.6711 -7.2885 -3.6506 2.5948

JOB |

Energies

Energy Value Units
SCF Done: -902.111799348 Eh

Energy Value Units
HF -902.1117993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -3.5115 0.6905 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1588 -97.7087 -117.6711 -7.2885 -3.6506 2.5948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.173281249 Eh

Energy Value Units
HF -902.1732812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 -3.4298 0.7163 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7728 -97.9388 -117.2732 -6.3664 -3.5866 2.5180

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