GENERAL INFO

Title: benomyl_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251584
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: -989.413159692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.1599 0.3866 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8262 -122.1945 -127.1586 -10.5101 4.0150 -1.7610

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Energies

Energy Value Units
SCF Done: -989.413159692 Eh
Zero-point correction 0.316436 Eh
Thermal correction to Energy 0.336687 Eh
Thermal correction to Enthalpy 0.337631 Eh
Thermal correction to Gibbs Free Energy 0.264667 Eh
Sum of electronic and zero-point Energies -989.096724 Eh
Sum of electronic and thermal Energies -989.076473 Eh
Sum of electronic and thermal Enthalpies -989.075529 Eh
Sum of electronic and thermal Free Energies -989.148493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.1599 0.3866 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8262 -122.1945 -127.1586 -10.5100 4.0150 -1.7610

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Energies

Energy Value Units
SCF Done: -989.413159692 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.1599 0.3866 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8262 -122.1945 -127.1586 -10.5101 4.0150 -1.7610

JOB |

Energies

Energy Value Units
SCF Done: -989.413159692 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 2.1599 0.3866 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8262 -122.1945 -127.1586 -10.5101 4.0150 -1.7610

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481622513 Eh

Energy Value Units
HF -989.4816225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2188 2.1526 0.3285 2.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0164 -122.6153 -126.6665 -10.5801 4.0132 -1.8470

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