GENERAL INFO

Title: benomyl_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251640
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: -989.421315162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 2.4792 0.3860 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8666 -127.9914 -126.5394 1.5161 5.8597 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -989.421315162 Eh
Zero-point correction 0.317122 Eh
Thermal correction to Energy 0.337145 Eh
Thermal correction to Enthalpy 0.338089 Eh
Thermal correction to Gibbs Free Energy 0.265974 Eh
Sum of electronic and zero-point Energies -989.104193 Eh
Sum of electronic and thermal Energies -989.084171 Eh
Sum of electronic and thermal Enthalpies -989.083226 Eh
Sum of electronic and thermal Free Energies -989.155341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 2.4792 0.3860 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8666 -127.9914 -126.5394 1.5161 5.8597 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -989.421315162 Eh

Energy Value Units
HF -989.4213152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 2.4791 0.3860 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8666 -127.9915 -126.5394 1.5161 5.8597 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -989.421315162 Eh

Energy Value Units
HF -989.4213152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1275 2.4791 0.3860 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8666 -127.9915 -126.5394 1.5161 5.8597 0.0670

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.490012702 Eh

Energy Value Units
HF -989.4900127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 2.3891 0.3231 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0895 -128.3501 -126.0617 1.6359 5.8607 -0.0078

Report data Creative Commons License
This HTML file Creative Commons License