GENERAL INFO

Title: pydiflumetofen_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423871
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: -2514.70327387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -4.7407 3.4760 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3162 -157.8258 -176.5421 0.0008 13.1859 -6.0522

JOB |

Energies

Energy Value Units
SCF Done: -2514.70327387 Eh
Zero-point correction 0.307371 Eh
Thermal correction to Energy 0.333251 Eh
Thermal correction to Enthalpy 0.334195 Eh
Thermal correction to Gibbs Free Energy 0.248905 Eh
Sum of electronic and zero-point Energies -2514.395903 Eh
Sum of electronic and thermal Energies -2514.370023 Eh
Sum of electronic and thermal Enthalpies -2514.369079 Eh
Sum of electronic and thermal Free Energies -2514.454369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -4.7407 3.4760 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3162 -157.8258 -176.5421 0.0008 13.1859 -6.0522

JOB |

Energies

Energy Value Units
SCF Done: -2514.70327387 Eh

Energy Value Units
HF -2514.7032739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -4.7407 3.4760 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3162 -157.8258 -176.5421 0.0008 13.1859 -6.0522

JOB |

Energies

Energy Value Units
SCF Done: -2514.70327387 Eh

Energy Value Units
HF -2514.7032739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4266 -4.7407 3.4760 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3162 -157.8258 -176.5421 0.0008 13.1859 -6.0522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.79441298 Eh

Energy Value Units
HF -2514.794413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2690 -4.5615 3.4389 7.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4921 -157.5533 -175.9206 0.0075 12.5586 -5.8092

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