GENERAL INFO

Title: diethofencarb_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397350
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: -902.112880676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 3.1965 1.3962 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1927 -96.1509 -117.8111 -12.3111 -2.1176 -1.5891

JOB |

Energies

Energy Value Units
SCF Done: -902.112880676 Eh
Zero-point correction 0.336037 Eh
Thermal correction to Energy 0.356737 Eh
Thermal correction to Enthalpy 0.357681 Eh
Thermal correction to Gibbs Free Energy 0.284947 Eh
Sum of electronic and zero-point Energies -901.776844 Eh
Sum of electronic and thermal Energies -901.756143 Eh
Sum of electronic and thermal Enthalpies -901.755199 Eh
Sum of electronic and thermal Free Energies -901.827934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 3.1965 1.3962 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1927 -96.1509 -117.8111 -12.3111 -2.1176 -1.5891

JOB |

Energies

Energy Value Units
SCF Done: -902.112880676 Eh

Energy Value Units
HF -902.1128807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 3.1965 1.3962 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1927 -96.1509 -117.8111 -12.3111 -2.1176 -1.5891

JOB |

Energies

Energy Value Units
SCF Done: -902.112880676 Eh

Energy Value Units
HF -902.1128807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 3.1965 1.3962 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1927 -96.1509 -117.8111 -12.3111 -2.1176 -1.5891

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.174450767 Eh

Energy Value Units
HF -902.1744508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 3.3137 1.3915 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5878 -96.5857 -117.3925 -12.2426 -2.1952 -1.5567

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