GENERAL INFO

Title: epyrifenacil_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365430
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.65997452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 3.2565 1.9657 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0014 -200.1730 -203.0563 3.3550 3.2452 2.1471

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Energies

Energy Value Units
SCF Done: -2285.65997452 Eh
Zero-point correction 0.357573 Eh
Thermal correction to Energy 0.389254 Eh
Thermal correction to Enthalpy 0.390198 Eh
Thermal correction to Gibbs Free Energy 0.290497 Eh
Sum of electronic and zero-point Energies -2285.302401 Eh
Sum of electronic and thermal Energies -2285.270720 Eh
Sum of electronic and thermal Enthalpies -2285.269776 Eh
Sum of electronic and thermal Free Energies -2285.369478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 3.2565 1.9657 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0014 -200.1730 -203.0563 3.3550 3.2452 2.1471

JOB |

Energies

Energy Value Units
SCF Done: -2285.65997452 Eh

Energy Value Units
HF -2285.6599745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 3.2565 1.9657 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0014 -200.1730 -203.0563 3.3550 3.2452 2.1471

JOB |

Energies

Energy Value Units
SCF Done: -2285.65997452 Eh

Energy Value Units
HF -2285.6599745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 3.2565 1.9657 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0014 -200.1730 -203.0563 3.3550 3.2452 2.1471

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2285.79352512 Eh

Energy Value Units
HF -2285.7935251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0884 3.1396 1.8271 4.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6691 -199.5064 -202.4306 3.3307 3.0126 1.8702

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