GENERAL INFO

Title: benomyl_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251572
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -989.412384936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 2.2621 0.4246 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308

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Energies

Energy Value Units
SCF Done: -989.412384936 Eh
Zero-point correction 0.316687 Eh
Thermal correction to Energy 0.336852 Eh
Thermal correction to Enthalpy 0.337796 Eh
Thermal correction to Gibbs Free Energy 0.264974 Eh
Sum of electronic and zero-point Energies -989.095698 Eh
Sum of electronic and thermal Energies -989.075533 Eh
Sum of electronic and thermal Enthalpies -989.074589 Eh
Sum of electronic and thermal Free Energies -989.147411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 2.2621 0.4246 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5924 -124.5928 -126.8468 -7.7593 1.7240 -1.0308

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Energies

Energy Value Units
SCF Done: -989.412384936 Eh

Energy Value Units
HF -989.4123849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 2.2621 0.4246 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308

JOB |

Energies

Energy Value Units
SCF Done: -989.412384936 Eh

Energy Value Units
HF -989.4123849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 2.2621 0.4246 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5925 -124.5928 -126.8468 -7.7593 1.7240 -1.0308

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.480806777 Eh

Energy Value Units
HF -989.4808068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 2.2289 0.3948 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8225 -125.0166 -126.3308 -7.7709 1.6692 -1.0939

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