GENERAL INFO

Title: pydiflumetofen_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249130
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16Cl3F2N3O2
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: -2514.70024820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0507 1.7589 3.5200 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1101 -158.9383 -165.2554 -8.9392 -3.0754 2.9656

JOB |

Energies

Energy Value Units
SCF Done: -2514.70024820 Eh
Zero-point correction 0.307179 Eh
Thermal correction to Energy 0.333378 Eh
Thermal correction to Enthalpy 0.334322 Eh
Thermal correction to Gibbs Free Energy 0.246305 Eh
Sum of electronic and zero-point Energies -2514.393069 Eh
Sum of electronic and thermal Energies -2514.366871 Eh
Sum of electronic and thermal Enthalpies -2514.365926 Eh
Sum of electronic and thermal Free Energies -2514.453943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0507 1.7589 3.5200 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1101 -158.9383 -165.2554 -8.9392 -3.0754 2.9656

JOB |

Energies

Energy Value Units
SCF Done: -2514.70024820 Eh

Energy Value Units
HF -2514.7002482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0507 1.7589 3.5200 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1101 -158.9383 -165.2554 -8.9392 -3.0754 2.9656

JOB |

Energies

Energy Value Units
SCF Done: -2514.70024820 Eh

Energy Value Units
HF -2514.7002482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0507 1.7589 3.5200 6.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1101 -158.9383 -165.2554 -8.9392 -3.0754 2.9656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.79136888 Eh

Energy Value Units
HF -2514.7913689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9415 1.7338 3.4123 6.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0204 -159.0219 -164.7566 -8.7870 -3.2903 2.7793

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