GENERAL INFO

Title: benomyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251620
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: -989.413440112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 2.6224 0.5816 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3651 -128.4588 -126.7077 0.6959 -3.7195 -0.4041

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Energies

Energy Value Units
SCF Done: -989.413440112 Eh
Zero-point correction 0.316904 Eh
Thermal correction to Energy 0.336859 Eh
Thermal correction to Enthalpy 0.337804 Eh
Thermal correction to Gibbs Free Energy 0.265946 Eh
Sum of electronic and zero-point Energies -989.096536 Eh
Sum of electronic and thermal Energies -989.076581 Eh
Sum of electronic and thermal Enthalpies -989.075636 Eh
Sum of electronic and thermal Free Energies -989.147495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 2.6224 0.5816 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3651 -128.4588 -126.7077 0.6959 -3.7194 -0.4041

JOB |

Energies

Energy Value Units
SCF Done: -989.413440112 Eh

Energy Value Units
HF -989.4134401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 2.6224 0.5816 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3651 -128.4588 -126.7077 0.6959 -3.7195 -0.4041

JOB |

Energies

Energy Value Units
SCF Done: -989.413440112 Eh

Energy Value Units
HF -989.4134401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 2.6224 0.5816 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3651 -128.4588 -126.7077 0.6959 -3.7195 -0.4041

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481710222 Eh

Energy Value Units
HF -989.4817102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 2.5556 0.5326 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4719 -128.8995 -126.2087 0.6133 -3.6988 -0.5546

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