GENERAL INFO

Title: benomyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251747
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: -989.399227410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 1.4930 0.4224 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321

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Energies

Energy Value Units
SCF Done: -989.399227410 Eh
Zero-point correction 0.318575 Eh
Thermal correction to Energy 0.338305 Eh
Thermal correction to Enthalpy 0.339249 Eh
Thermal correction to Gibbs Free Energy 0.268386 Eh
Sum of electronic and zero-point Energies -989.080653 Eh
Sum of electronic and thermal Energies -989.060923 Eh
Sum of electronic and thermal Enthalpies -989.059979 Eh
Sum of electronic and thermal Free Energies -989.130841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 1.4930 0.4224 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6244 -122.4579 -127.1464 6.4217 -2.3525 -1.1321

JOB |

Energies

Energy Value Units
SCF Done: -989.399227410 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 1.4929 0.4224 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321

JOB |

Energies

Energy Value Units
SCF Done: -989.399227410 Eh

Energy Value Units
HF -989.3992274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 1.4929 0.4224 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6244 -122.4578 -127.1464 6.4217 -2.3525 -1.1321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.469040762 Eh

Energy Value Units
HF -989.4690408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 1.4458 0.3836 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7223 -122.8509 -126.6377 6.3179 -2.2716 -1.2211

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