GENERAL INFO

Title: benomyl_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251586
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: -989.413604395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 2.6490 0.4765 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7298 -126.5086 -2.1341 -6.1533 0.3260

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Energies

Energy Value Units
SCF Done: -989.413604395 Eh
Zero-point correction 0.316751 Eh
Thermal correction to Energy 0.336791 Eh
Thermal correction to Enthalpy 0.337735 Eh
Thermal correction to Gibbs Free Energy 0.265943 Eh
Sum of electronic and zero-point Energies -989.096853 Eh
Sum of electronic and thermal Energies -989.076814 Eh
Sum of electronic and thermal Enthalpies -989.075870 Eh
Sum of electronic and thermal Free Energies -989.147661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 2.6490 0.4765 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7298 -126.5086 -2.1341 -6.1534 0.3260

JOB |

Energies

Energy Value Units
SCF Done: -989.413604395 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 2.6490 0.4765 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7298 -126.5086 -2.1341 -6.1533 0.3260

JOB |

Energies

Energy Value Units
SCF Done: -989.413604395 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 2.6490 0.4765 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1784 -128.7298 -126.5086 -2.1341 -6.1533 0.3260

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975576 Eh

Energy Value Units
HF -989.4819756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 2.5673 0.4076 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3528 -129.1375 -126.0309 -2.2260 -6.1755 0.2486

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