GENERAL INFO

Title: benomyl_CONF91_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251569
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: -989.412128315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 2.6523 0.1520 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9073 -127.9433 -126.9802 -5.2990 1.3841 -0.5767

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Energies

Energy Value Units
SCF Done: -989.412128315 Eh
Zero-point correction 0.316466 Eh
Thermal correction to Energy 0.336747 Eh
Thermal correction to Enthalpy 0.337691 Eh
Thermal correction to Gibbs Free Energy 0.264790 Eh
Sum of electronic and zero-point Energies -989.095663 Eh
Sum of electronic and thermal Energies -989.075382 Eh
Sum of electronic and thermal Enthalpies -989.074438 Eh
Sum of electronic and thermal Free Energies -989.147338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 2.6523 0.1520 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9073 -127.9433 -126.9802 -5.2990 1.3841 -0.5767

JOB |

Energies

Energy Value Units
SCF Done: -989.412128315 Eh

Energy Value Units
HF -989.4121283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 2.6523 0.1520 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9073 -127.9433 -126.9802 -5.2990 1.3841 -0.5767

JOB |

Energies

Energy Value Units
SCF Done: -989.412128315 Eh

Energy Value Units
HF -989.4121283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 2.6523 0.1520 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9073 -127.9433 -126.9802 -5.2990 1.3841 -0.5767

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.480614385 Eh

Energy Value Units
HF -989.4806144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5215 2.6074 0.1453 2.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0688 -128.4264 -126.4648 -5.3403 1.3710 -0.5771

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