GENERAL INFO

Title: benomyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251598
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: -989.413604412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 2.6508 0.4755 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1772 -128.7280 -126.5065 -2.1321 -6.1527 0.3289

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Energies

Energy Value Units
SCF Done: -989.413604412 Eh
Zero-point correction 0.316752 Eh
Thermal correction to Energy 0.336791 Eh
Thermal correction to Enthalpy 0.337736 Eh
Thermal correction to Gibbs Free Energy 0.265945 Eh
Sum of electronic and zero-point Energies -989.096852 Eh
Sum of electronic and thermal Energies -989.076813 Eh
Sum of electronic and thermal Enthalpies -989.075869 Eh
Sum of electronic and thermal Free Energies -989.147660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 2.6508 0.4755 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1772 -128.7280 -126.5065 -2.1321 -6.1527 0.3289

JOB |

Energies

Energy Value Units
SCF Done: -989.413604412 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 2.6508 0.4755 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1772 -128.7280 -126.5065 -2.1320 -6.1527 0.3289

JOB |

Energies

Energy Value Units
SCF Done: -989.413604412 Eh

Energy Value Units
HF -989.4136044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 2.6508 0.4755 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1772 -128.7280 -126.5065 -2.1320 -6.1527 0.3289

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975652 Eh

Energy Value Units
HF -989.4819757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 2.5690 0.4066 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3517 -129.1356 -126.0289 -2.2240 -6.1749 0.2515

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