GENERAL INFO

Title: benomyl_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251577
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: -989.413159717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 2.1627 0.3832 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614

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Energies

Energy Value Units
SCF Done: -989.413159717 Eh
Zero-point correction 0.316437 Eh
Thermal correction to Energy 0.336688 Eh
Thermal correction to Enthalpy 0.337632 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
1.3987 2.1627 0.3832 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614

JOB |

Energies

Energy Value Units
SCF Done: -989.413159716 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 2.1627 0.3832 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614

JOB |

Energies

Energy Value Units
SCF Done: -989.413159716 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 2.1627 0.3832 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481622830 Eh

Energy Value Units
HF -989.4816228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2188 2.1553 0.3253 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0116 -122.6146 -126.6640 -10.5756 4.0147 -1.8469

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