GENERAL INFO

Title: diethofencarb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397353
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: -902.111799337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.5111 0.6900 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1632 -97.7105 -117.6710 7.2932 3.6645 2.5902

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Energies

Energy Value Units
SCF Done: -902.111799337 Eh
Zero-point correction 0.335931 Eh
Thermal correction to Energy 0.356600 Eh
Thermal correction to Enthalpy 0.357544 Eh
Thermal correction to Gibbs Free Energy 0.284642 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 -901.827158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.5111 0.6900 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1632 -97.7105 -117.6710 7.2932 3.6645 2.5902

JOB |

Energies

Energy Value Units
SCF Done: -902.111799337 Eh

Energy Value Units
HF -902.1117993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.5111 0.6900 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1632 -97.7105 -117.6710 7.2932 3.6645 2.5902

JOB |

Energies

Energy Value Units
SCF Done: -902.111799337 Eh

Energy Value Units
HF -902.1117993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.5111 0.6900 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1632 -97.7105 -117.6710 7.2932 3.6645 2.5902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.173281205 Eh

Energy Value Units
HF -902.1732812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8162 -3.4294 0.7158 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7770 -97.9406 -117.2732 6.3709 3.5997 2.5137

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