GENERAL INFO

Title: benomyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251629
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: -989.413477423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 2.6142 0.5946 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4603 -128.2895 -126.7522 1.6601 -3.6582 -0.6643

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Energies

Energy Value Units
SCF Done: -989.413477423 Eh
Zero-point correction 0.317040 Eh
Thermal correction to Energy 0.336944 Eh
Thermal correction to Enthalpy 0.337889 Eh
Thermal correction to Gibbs Free Energy 0.266440 Eh
Sum of electronic and zero-point Energies -989.096437 Eh
Sum of electronic and thermal Energies -989.076533 Eh
Sum of electronic and thermal Enthalpies -989.075589 Eh
Sum of electronic and thermal Free Energies -989.147037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 2.6142 0.5946 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4603 -128.2895 -126.7522 1.6601 -3.6582 -0.6643

JOB |

Energies

Energy Value Units
SCF Done: -989.413477423 Eh

Energy Value Units
HF -989.4134774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 2.6142 0.5946 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4604 -128.2895 -126.7522 1.6601 -3.6582 -0.6643

JOB |

Energies

Energy Value Units
SCF Done: -989.413477423 Eh

Energy Value Units
HF -989.4134774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 2.6142 0.5946 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4604 -128.2895 -126.7522 1.6601 -3.6582 -0.6643

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481762040 Eh

Energy Value Units
HF -989.481762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3111 2.5527 0.5458 2.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5614 -128.7366 -126.2520 1.5924 -3.6343 -0.8147

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