GENERAL INFO

Title: benomyl_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397376
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -989.421315254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1280 2.4788 0.3853 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8653 -127.9909 -126.5382 -1.5185 -5.8582 0.0723

JOB |

Energies

Energy Value Units
SCF Done: -989.421315254 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 0.265979 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 -989.083227 Eh
Sum of electronic and thermal Free Energies -989.155336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1280 2.4788 0.3854 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8653 -127.9908 -126.5382 -1.5185 -5.8582 0.0723

JOB |

Energies

Energy Value Units
SCF Done: -989.421315254 Eh

Energy Value Units
HF -989.4213153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1280 2.4788 0.3853 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8653 -127.9909 -126.5382 -1.5185 -5.8582 0.0723

JOB |

Energies

Energy Value Units
SCF Done: -989.421315254 Eh

Energy Value Units
HF -989.4213153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1280 2.4788 0.3853 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8653 -127.9909 -126.5382 -1.5185 -5.8582 0.0723

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.490012403 Eh

Energy Value Units
HF -989.4900124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 2.3888 0.3223 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0882 -128.3494 -126.0605 -1.6382 -5.8594 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License