GENERAL INFO

Title: benomyl_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251636
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: -989.419807143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8914 0.3755 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4238 -119.3870 -126.9399 11.7947 -1.2957 -1.6007

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Energies

Energy Value Units
SCF Done: -989.419807143 Eh
Zero-point correction 0.317222 Eh
Thermal correction to Energy 0.337262 Eh
Thermal correction to Enthalpy 0.338207 Eh
Thermal correction to Gibbs Free Energy 0.266203 Eh
Sum of electronic and zero-point Energies -989.102586 Eh
Sum of electronic and thermal Energies -989.082545 Eh
Sum of electronic and thermal Enthalpies -989.081601 Eh
Sum of electronic and thermal Free Energies -989.153604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8914 0.3755 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4238 -119.3870 -126.9399 11.7947 -1.2957 -1.6007

JOB |

Energies

Energy Value Units
SCF Done: -989.419807143 Eh

Energy Value Units
HF -989.4198071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8914 0.3755 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4238 -119.3870 -126.9399 11.7947 -1.2957 -1.6007

JOB |

Energies

Energy Value Units
SCF Done: -989.419807143 Eh

Energy Value Units
HF -989.4198071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 1.8914 0.3755 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4238 -119.3870 -126.9399 11.7947 -1.2957 -1.6007

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.488548130 Eh

Energy Value Units
HF -989.4885481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 1.8990 0.3480 2.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6219 -119.8275 -126.4262 11.8862 -1.2371 -1.6637

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