GENERAL INFO

Title: benomyl_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397377
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

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Energies

Energy Value Units
SCF Done: -989.421170167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 2.5206 0.3231 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3972 -127.4440 -126.7266 5.9568 2.9198 0.4027

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Energies

Energy Value Units
SCF Done: -989.421170167 Eh
Zero-point correction 0.317552 Eh
Thermal correction to Energy 0.337412 Eh
Thermal correction to Enthalpy 0.338356 Eh
Thermal correction to Gibbs Free Energy 0.266817 Eh
Sum of electronic and zero-point Energies -989.103618 Eh
Sum of electronic and thermal Energies -989.083758 Eh
Sum of electronic and thermal Enthalpies -989.082814 Eh
Sum of electronic and thermal Free Energies -989.154353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 2.5206 0.3231 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3973 -127.4441 -126.7266 5.9568 2.9198 0.4027

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Energies

Energy Value Units
SCF Done: -989.421170168 Eh

Energy Value Units
HF -989.4211702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 2.5206 0.3231 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3972 -127.4440 -126.7266 5.9568 2.9198 0.4027

JOB |

Energies

Energy Value Units
SCF Done: -989.421170168 Eh

Energy Value Units
HF -989.4211702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 2.5206 0.3231 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3972 -127.4440 -126.7266 5.9568 2.9198 0.4027

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489758196 Eh

Energy Value Units
HF -989.4897582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 2.4018 0.2851 2.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6923 -127.7339 -126.2131 6.1384 2.8992 0.3335

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