GENERAL INFO

Title: benomyl_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251571
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: -989.413604511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 2.6502 0.4773 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325

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Energies

Energy Value Units
SCF Done: -989.413604511 Eh
Zero-point correction 0.316752 Eh
Thermal correction to Energy 0.336791 Eh
Thermal correction to Enthalpy 0.337735 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
-0.2219 2.6502 0.4773 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1778 -128.7289 -126.5073 -2.1368 -6.1526 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -989.413604511 Eh

Energy Value Units
HF -989.4136045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 2.6502 0.4773 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -989.413604511 Eh

Energy Value Units
HF -989.4136045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 2.6502 0.4773 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1779 -128.7289 -126.5073 -2.1368 -6.1526 0.3325

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481975552 Eh

Energy Value Units
HF -989.4819756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 2.5684 0.4084 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3524 -129.1364 -126.0296 -2.2289 -6.1749 0.2549

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