GENERAL INFO

Title: benomyl_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251718
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

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Energies

Energy Value Units
SCF Done: -989.398865960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2518 1.6841 0.3121 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7905 -125.8759 -126.8923 -2.6023 -1.9384 0.2017

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Energies

Energy Value Units
SCF Done: -989.398865960 Eh
Zero-point correction 0.318443 Eh
Thermal correction to Energy 0.338317 Eh
Thermal correction to Enthalpy 0.339262 Eh
Thermal correction to Gibbs Free Energy 0.267467 Eh
Sum of electronic and zero-point Energies -989.080423 Eh
Sum of electronic and thermal Energies -989.060549 Eh
Sum of electronic and thermal Enthalpies -989.059604 Eh
Sum of electronic and thermal Free Energies -989.131399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2518 1.6841 0.3121 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7904 -125.8759 -126.8923 -2.6023 -1.9384 0.2017

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Energies

Energy Value Units
SCF Done: -989.398865959 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2518 1.6841 0.3121 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7905 -125.8759 -126.8923 -2.6023 -1.9384 0.2017

JOB |

Energies

Energy Value Units
SCF Done: -989.398865959 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2518 1.6841 0.3121 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7905 -125.8759 -126.8923 -2.6023 -1.9384 0.2017

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468722110 Eh

Energy Value Units
HF -989.4687221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 1.5693 0.2810 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0963 -126.0779 -126.3670 -2.8036 -1.8941 0.1402

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