GENERAL INFO

Title: benomyl_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251582
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: -989.413159690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 2.1610 0.3867 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8224 -122.1978 -127.1576 10.5069 -4.0176 -1.7581

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Energies

Energy Value Units
SCF Done: -989.413159690 Eh
Zero-point correction 0.316437 Eh
Thermal correction to Energy 0.336686 Eh
Thermal correction to Enthalpy 0.337631 Eh
Thermal correction to Gibbs Free Energy 0.264673 Eh
Sum of electronic and zero-point Energies -989.096723 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 -989.148486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 2.1610 0.3867 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8223 -122.1978 -127.1576 10.5069 -4.0176 -1.7581

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Energies

Energy Value Units
SCF Done: -989.413159690 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 2.1610 0.3867 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8224 -122.1978 -127.1576 10.5069 -4.0176 -1.7581

JOB |

Energies

Energy Value Units
SCF Done: -989.413159690 Eh

Energy Value Units
HF -989.4131597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 2.1610 0.3867 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8224 -122.1978 -127.1576 10.5069 -4.0176 -1.7581

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.481622112 Eh

Energy Value Units
HF -989.4816221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 2.1536 0.3286 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0125 -122.6187 -126.6655 10.5769 -4.0157 -1.8440

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