GENERAL INFO

Title: benomyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251623
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: -989.413630917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 2.5847 0.4020 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4918 -127.8790 -126.4055 0.5471 5.9448 -0.0561

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Energies

Energy Value Units
SCF Done: -989.413630917 Eh
Zero-point correction 0.316795 Eh
Thermal correction to Energy 0.336831 Eh
Thermal correction to Enthalpy 0.337775 Eh
Thermal correction to Gibbs Free Energy 0.265729 Eh
Sum of electronic and zero-point Energies -989.096835 Eh
Sum of electronic and thermal Energies -989.076800 Eh
Sum of electronic and thermal Enthalpies -989.075856 Eh
Sum of electronic and thermal Free Energies -989.147902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 2.5847 0.4020 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4918 -127.8790 -126.4055 0.5471 5.9448 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -989.413630917 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 2.5847 0.4020 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4918 -127.8790 -126.4055 0.5471 5.9448 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -989.413630917 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 2.5847 0.4020 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4918 -127.8790 -126.4055 0.5471 5.9448 -0.0561

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481956141 Eh

Energy Value Units
HF -989.4819561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 2.5050 0.3358 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7072 -128.2252 -125.9499 0.6355 5.9569 -0.1980

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