GENERAL INFO

Title: benomyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251682
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

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Energies

Energy Value Units
SCF Done: -989.420905677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 2.2501 0.6326 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1802 -125.8220 -126.8259 4.1292 -5.5858 -1.4825

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Energies

Energy Value Units
SCF Done: -989.420905677 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 0.265410 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 -989.082894 Eh
Sum of electronic and thermal Free Energies -989.155496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 2.2501 0.6326 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1802 -125.8219 -126.8259 4.1292 -5.5858 -1.4825

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Energies

Energy Value Units
SCF Done: -989.420905677 Eh

Energy Value Units
HF -989.4209057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 2.2501 0.6326 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1802 -125.8220 -126.8259 4.1292 -5.5858 -1.4825

JOB |

Energies

Energy Value Units
SCF Done: -989.420905677 Eh

Energy Value Units
HF -989.4209057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 2.2501 0.6326 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1802 -125.8220 -126.8259 4.1292 -5.5858 -1.4825

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.489590000 Eh

Energy Value Units
HF -989.48959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4244 2.1861 0.5707 2.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3817 -126.1866 -126.3741 4.0518 -5.5554 -1.5938

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