GENERAL INFO

Title: benomyl_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251731
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: -989.398865971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 1.6844 0.3116 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7903 -125.8771 -126.8929 2.6057 1.9356 0.2036

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Energies

Energy Value Units
SCF Done: -989.398865971 Eh
Zero-point correction 0.318444 Eh
Thermal correction to Energy 0.338318 Eh
Thermal correction to Enthalpy 0.339262 Eh
Thermal correction to Gibbs Free Energy 0.267470 Eh
Sum of electronic and zero-point Energies -989.080422 Eh
Sum of electronic and thermal Energies -989.060548 Eh
Sum of electronic and thermal Enthalpies -989.059604 Eh
Sum of electronic and thermal Free Energies -989.131396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 1.6844 0.3116 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7903 -125.8771 -126.8929 2.6058 1.9356 0.2036

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Energies

Energy Value Units
SCF Done: -989.398865971 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 1.6844 0.3116 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7903 -125.8771 -126.8929 2.6057 1.9356 0.2036

JOB |

Energies

Energy Value Units
SCF Done: -989.398865971 Eh

Energy Value Units
HF -989.398866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 1.6844 0.3116 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7903 -125.8771 -126.8929 2.6057 1.9356 0.2036

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468722181 Eh

Energy Value Units
HF -989.4687222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3582 1.5696 0.2805 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0963 -126.0789 -126.3675 2.8070 1.8913 0.1422

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