GENERAL INFO

Title: benomyl_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251704
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

JOB |

Energies

Energy Value Units
SCF Done: -989.397461345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 1.5806 0.3335 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2713 -126.9954 -2.0921 -3.2249 -0.1249

JOB |

Energies

Energy Value Units
SCF Done: -989.397461345 Eh
Zero-point correction 0.318361 Eh
Thermal correction to Energy 0.338241 Eh
Thermal correction to Enthalpy 0.339185 Eh
Thermal correction to Gibbs Free Energy 0.267769 Eh
Sum of electronic and zero-point Energies -989.079101 Eh
Sum of electronic and thermal Energies -989.059221 Eh
Sum of electronic and thermal Enthalpies -989.058277 Eh
Sum of electronic and thermal Free Energies -989.129692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 1.5806 0.3335 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2713 -126.9954 -2.0922 -3.2249 -0.1249

JOB |

Energies

Energy Value Units
SCF Done: -989.397461345 Eh

Energy Value Units
HF -989.3974613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 1.5806 0.3335 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2713 -126.9954 -2.0921 -3.2249 -0.1249

JOB |

Energies

Energy Value Units
SCF Done: -989.397461345 Eh

Energy Value Units
HF -989.3974613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 1.5806 0.3335 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9369 -125.2713 -126.9954 -2.0921 -3.2249 -0.1249

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.467290748 Eh

Energy Value Units
HF -989.4672907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 1.4664 0.2911 1.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1848 -125.4615 -126.4707 -2.3042 -3.1764 -0.2030

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