GENERAL INFO

Title: benomyl_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251676
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: -989.420905527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 2.2496 0.6335 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1850 -125.8138 -126.8289 -4.1394 5.5841 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -989.420905527 Eh
Zero-point correction 0.316988 Eh
Thermal correction to Energy 0.337067 Eh
Thermal correction to Enthalpy 0.338011 Eh
Thermal correction to Gibbs Free Energy 0.265411 Eh
Sum of electronic and zero-point Energies -989.103918 Eh
Sum of electronic and thermal Energies -989.083839 Eh
Sum of electronic and thermal Enthalpies -989.082895 Eh
Sum of electronic and thermal Free Energies -989.155495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 2.2496 0.6335 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1850 -125.8138 -126.8289 -4.1394 5.5841 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -989.420905527 Eh

Energy Value Units
HF -989.4209055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 2.2496 0.6335 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1850 -125.8138 -126.8289 -4.1394 5.5841 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -989.420905527 Eh

Energy Value Units
HF -989.4209055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 2.2496 0.6335 2.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1850 -125.8138 -126.8289 -4.1394 5.5841 -1.4885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.489589907 Eh

Energy Value Units
HF -989.4895899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 2.1857 0.5716 2.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3863 -126.1786 -126.3771 -4.0622 5.5537 -1.5998

Report data Creative Commons License
This HTML file Creative Commons License