GENERAL INFO

Title: benomyl_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251634
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -989.419807118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8911 0.3753 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4275 -119.3838 -126.9392 11.7959 -1.2970 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -989.419807118 Eh
Zero-point correction 0.317219 Eh
Thermal correction to Energy 0.337261 Eh
Thermal correction to Enthalpy 0.338205 Eh
Thermal correction to Gibbs Free Energy 0.266197 Eh
Sum of electronic and zero-point Energies -989.102588 Eh
Sum of electronic and thermal Energies -989.082546 Eh
Sum of electronic and thermal Enthalpies -989.081602 Eh
Sum of electronic and thermal Free Energies -989.153611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8911 0.3753 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4275 -119.3838 -126.9392 11.7959 -1.2969 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -989.419807118 Eh

Energy Value Units
HF -989.4198071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8911 0.3753 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4274 -119.3838 -126.9392 11.7959 -1.2970 -1.5984

JOB |

Energies

Energy Value Units
SCF Done: -989.419807118 Eh

Energy Value Units
HF -989.4198071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8911 0.3753 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4274 -119.3838 -126.9392 11.7959 -1.2970 -1.5984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.488547910 Eh

Energy Value Units
HF -989.4885479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 1.8987 0.3477 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6255 -119.8243 -126.4256 11.8874 -1.2382 -1.6616

Report data Creative Commons License
This HTML file Creative Commons License