GENERAL INFO

Title: benomyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251725
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: -989.399116024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.6295 0.3593 1.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7838 0.7637 -4.1790 -0.1810

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Energies

Energy Value Units
SCF Done: -989.399116024 Eh
Zero-point correction 0.318228 Eh
Thermal correction to Energy 0.338171 Eh
Thermal correction to Enthalpy 0.339115 Eh
Thermal correction to Gibbs Free Energy 0.267162 Eh
Sum of electronic and zero-point Energies -989.080888 Eh
Sum of electronic and thermal Energies -989.060945 Eh
Sum of electronic and thermal Enthalpies -989.060001 Eh
Sum of electronic and thermal Free Energies -989.131954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.6295 0.3593 1.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7838 0.7636 -4.1790 -0.1810

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Energies

Energy Value Units
SCF Done: -989.399116025 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.6295 0.3593 1.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7838 0.7637 -4.1790 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -989.399116025 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.6295 0.3593 1.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -125.7219 -126.7838 0.7637 -4.1790 -0.1810

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469075297 Eh

Energy Value Units
HF -989.4690753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 1.5379 0.3087 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1791 -126.0033 -126.2761 0.5799 -4.1115 -0.2546

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