GENERAL INFO

Title: benomyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251677
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: -989.420620904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 2.3046 0.6772 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4891 -126.2574 -126.9688 5.4672 -3.4592 -1.4050

JOB |

Energies

Energy Value Units
SCF Done: -989.420620904 Eh
Zero-point correction 0.317361 Eh
Thermal correction to Energy 0.336319 Eh
Thermal correction to Enthalpy 0.337263 Eh
Thermal correction to Gibbs Free Energy 0.269154 Eh
Sum of electronic and zero-point Energies -989.103260 Eh
Sum of electronic and thermal Energies -989.084302 Eh
Sum of electronic and thermal Enthalpies -989.083358 Eh
Sum of electronic and thermal Free Energies -989.151467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 2.3046 0.6772 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4891 -126.2574 -126.9688 5.4672 -3.4592 -1.4050

JOB |

Energies

Energy Value Units
SCF Done: -989.420620904 Eh

Energy Value Units
HF -989.4206209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 2.3046 0.6772 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4891 -126.2574 -126.9688 5.4672 -3.4592 -1.4050

JOB |

Energies

Energy Value Units
SCF Done: -989.420620904 Eh

Energy Value Units
HF -989.4206209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 2.3046 0.6772 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4891 -126.2574 -126.9688 5.4672 -3.4592 -1.4050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.489227815 Eh

Energy Value Units
HF -989.4892278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4939 2.2532 0.6339 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6021 -126.6964 -126.4805 5.4092 -3.3983 -1.5209

Report data Creative Commons License
This HTML file Creative Commons License