GENERAL INFO

Title: diethofencarb_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397352
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: -902.111533583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -3.5422 -1.1646 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718

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Energies

Energy Value Units
SCF Done: -902.111533582 Eh
Zero-point correction 0.335663 Eh
Thermal correction to Energy 0.356463 Eh
Thermal correction to Enthalpy 0.357407 Eh
Thermal correction to Gibbs Free Energy 0.283506 Eh
Sum of electronic and zero-point Energies -901.775871 Eh
Sum of electronic and thermal Energies -901.755071 Eh
Sum of electronic and thermal Enthalpies -901.754127 Eh
Sum of electronic and thermal Free Energies -901.828027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -3.5422 -1.1646 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718

JOB |

Energies

Energy Value Units
SCF Done: -902.111533583 Eh

Energy Value Units
HF -902.1115336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -3.5422 -1.1646 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718

JOB |

Energies

Energy Value Units
SCF Done: -902.111533583 Eh

Energy Value Units
HF -902.1115336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -3.5422 -1.1646 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.173035447 Eh

Energy Value Units
HF -902.1730354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 -3.4620 -1.1721 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3104 -97.1313 -117.5273 6.6890 -2.1672 0.8190

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