GENERAL INFO

Title: benomyl_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251573
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: -989.412432074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 1.9957 0.2973 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3346 -119.6004 -126.7210 13.0903 -1.8162 -1.2135

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Energies

Energy Value Units
SCF Done: -989.412432074 Eh
Zero-point correction 0.316713 Eh
Thermal correction to Energy 0.336845 Eh
Thermal correction to Enthalpy 0.337790 Eh
Thermal correction to Gibbs Free Energy 0.265450 Eh
Sum of electronic and zero-point Energies -989.095719 Eh
Sum of electronic and thermal Energies -989.075587 Eh
Sum of electronic and thermal Enthalpies -989.074642 Eh
Sum of electronic and thermal Free Energies -989.146982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 1.9957 0.2973 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3346 -119.6004 -126.7210 13.0903 -1.8162 -1.2135

JOB |

Energies

Energy Value Units
SCF Done: -989.412432074 Eh

Energy Value Units
HF -989.4124321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 1.9957 0.2973 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3345 -119.6003 -126.7210 13.0904 -1.8162 -1.2135

JOB |

Energies

Energy Value Units
SCF Done: -989.412432074 Eh

Energy Value Units
HF -989.4124321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 1.9957 0.2973 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3345 -119.6003 -126.7210 13.0904 -1.8162 -1.2135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.480836908 Eh

Energy Value Units
HF -989.4808369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4696 2.0158 0.2652 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5479 -120.0306 -126.2012 13.2469 -1.7551 -1.2963

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