GENERAL INFO

Title: benomyl_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251696
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: -989.397461353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5806 0.3328 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2720 -126.9943 -2.0913 -3.2254 -0.1237

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Energies

Energy Value Units
SCF Done: -989.397461353 Eh
Zero-point correction 0.318361 Eh
Thermal correction to Energy 0.338240 Eh
Thermal correction to Enthalpy 0.339185 Eh
Thermal correction to Gibbs Free Energy 0.267771 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 -989.129690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5806 0.3328 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2720 -126.9943 -2.0913 -3.2254 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -989.397461353 Eh

Energy Value Units
HF -989.3974614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5806 0.3328 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2721 -126.9943 -2.0913 -3.2254 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -989.397461353 Eh

Energy Value Units
HF -989.3974614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 1.5806 0.3328 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -125.2721 -126.9943 -2.0913 -3.2254 -0.1237

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.467290581 Eh

Energy Value Units
HF -989.4672906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3312 1.4665 0.2904 1.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1849 -125.4622 -126.4697 -2.3034 -3.1769 -0.2018

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