GENERAL INFO

Title: benomyl_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251597
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

JOB |

Energies

Energy Value Units
SCF Done: -989.413630883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 2.5834 0.4024 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674

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Energies

Energy Value Units
SCF Done: -989.413630883 Eh
Zero-point correction 0.316794 Eh
Thermal correction to Energy 0.336829 Eh
Thermal correction to Enthalpy 0.337774 Eh
Thermal correction to Gibbs Free Energy 0.265729 Eh
Sum of electronic and zero-point Energies -989.096837 Eh
Sum of electronic and thermal Energies -989.076801 Eh
Sum of electronic and thermal Enthalpies -989.075857 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
-0.3505 2.5834 0.4024 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674

JOB |

Energies

Energy Value Units
SCF Done: -989.413630883 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 2.5834 0.4024 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674

JOB |

Energies

Energy Value Units
SCF Done: -989.413630883 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 2.5834 0.4024 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481956182 Eh

Energy Value Units
HF -989.4819562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2112 2.5039 0.3362 2.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7082 -128.2229 -125.9498 -0.5991 -5.9585 -0.2091

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