GENERAL INFO

Title: diethofencarb_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397351
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: -902.113084606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 -3.6367 -0.8543 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7317 -96.8130 -117.1861 6.1474 -1.2895 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -902.113084606 Eh
Zero-point correction 0.335665 Eh
Thermal correction to Energy 0.356520 Eh
Thermal correction to Enthalpy 0.357464 Eh
Thermal correction to Gibbs Free Energy 0.283107 Eh
Sum of electronic and zero-point Energies -901.777419 Eh
Sum of electronic and thermal Energies -901.756565 Eh
Sum of electronic and thermal Enthalpies -901.755620 Eh
Sum of electronic and thermal Free Energies -901.829978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 -3.6367 -0.8543 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7317 -96.8130 -117.1861 6.1474 -1.2895 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -902.113084606 Eh

Energy Value Units
HF -902.1130846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 -3.6367 -0.8543 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7317 -96.8130 -117.1861 6.1474 -1.2895 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -902.113084606 Eh

Energy Value Units
HF -902.1130846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 -3.6367 -0.8543 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7317 -96.8130 -117.1861 6.1474 -1.2895 -1.6987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.174616995 Eh

Energy Value Units
HF -902.174617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8295 -3.5540 -0.8733 4.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2805 -97.0942 -116.7989 5.3405 -1.4419 -1.6536

Report data Creative Commons License
This HTML file Creative Commons License