GENERAL INFO

Title: diethofencarb_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273688
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: -902.112231282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 1.2444 1.2696 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003

JOB |

Energies

Energy Value Units
SCF Done: -902.112231282 Eh
Zero-point correction 0.335966 Eh
Thermal correction to Energy 0.356664 Eh
Thermal correction to Enthalpy 0.357608 Eh
Thermal correction to Gibbs Free Energy 0.284818 Eh
Sum of electronic and zero-point Energies -901.776265 Eh
Sum of electronic and thermal Energies -901.755567 Eh
Sum of electronic and thermal Enthalpies -901.754623 Eh
Sum of electronic and thermal Free Energies -901.827413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 1.2444 1.2696 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003

JOB |

Energies

Energy Value Units
SCF Done: -902.112231282 Eh

Energy Value Units
HF -902.1122313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 1.2443 1.2696 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003

JOB |

Energies

Energy Value Units
SCF Done: -902.112231282 Eh

Energy Value Units
HF -902.1122313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 1.2443 1.2696 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.173681166 Eh

Energy Value Units
HF -902.1736812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2217 1.4047 1.2741 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7035 -99.7590 -115.2676 26.2331 3.9243 -3.5277

Report data Creative Commons License
This HTML file Creative Commons License