GENERAL INFO

Title: benomyl_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251579
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: -989.413159708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 2.1615 0.3846 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -122.1879 -127.1577 -10.5132 4.0138 -1.7623

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Energies

Energy Value Units
SCF Done: -989.413159708 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 0.264663 Eh
Sum of electronic and zero-point Energies -989.096723 Eh
Sum of electronic and thermal Energies -989.076472 Eh
Sum of electronic and thermal Enthalpies -989.075528 Eh
Sum of electronic and thermal Free Energies -989.148497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 2.1615 0.3846 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -122.1879 -127.1577 -10.5132 4.0138 -1.7623

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Energies

Energy Value Units
SCF Done: -989.413159708 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 2.1615 0.3846 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -122.1879 -127.1577 -10.5132 4.0138 -1.7623

JOB |

Energies

Energy Value Units
SCF Done: -989.413159708 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 2.1615 0.3846 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8280 -122.1879 -127.1577 -10.5132 4.0138 -1.7623

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481622818 Eh

Energy Value Units
HF -989.4816228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 2.1541 0.3266 2.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0182 -122.6088 -126.6656 -10.5833 4.0120 -1.8482

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