GENERAL INFO

Title: benomyl_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251631
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: -989.419520449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 2.4831 0.0958 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4699 -127.1940 -127.0324 -5.0057 1.3220 -0.3270

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Energies

Energy Value Units
SCF Done: -989.419520449 Eh
Zero-point correction 0.316903 Eh
Thermal correction to Energy 0.337103 Eh
Thermal correction to Enthalpy 0.338047 Eh
Thermal correction to Gibbs Free Energy 0.265495 Eh
Sum of electronic and zero-point Energies -989.102618 Eh
Sum of electronic and thermal Energies -989.082417 Eh
Sum of electronic and thermal Enthalpies -989.081473 Eh
Sum of electronic and thermal Free Energies -989.154025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 2.4831 0.0958 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4699 -127.1941 -127.0324 -5.0057 1.3220 -0.3270

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Energies

Energy Value Units
SCF Done: -989.419520449 Eh

Energy Value Units
HF -989.4195204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 2.4831 0.0958 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4700 -127.1940 -127.0324 -5.0057 1.3220 -0.3270

JOB |

Energies

Energy Value Units
SCF Done: -989.419520449 Eh

Energy Value Units
HF -989.4195204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 2.4831 0.0958 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4700 -127.1940 -127.0324 -5.0057 1.3220 -0.3270

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.488322523 Eh

Energy Value Units
HF -989.4883225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 2.4276 0.0883 2.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6666 -127.6532 -126.5165 -4.9866 1.3076 -0.3321

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