GENERAL INFO

Title: florpyrauxifen_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.82178623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -2.4026 1.6610 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9560 -133.3266 -134.5609 11.4421 2.2414 3.1914

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Energies

Energy Value Units
SCF Done: -1955.82178623 Eh
Zero-point correction 0.196232 Eh
Thermal correction to Energy 0.216883 Eh
Thermal correction to Enthalpy 0.217827 Eh
Thermal correction to Gibbs Free Energy 0.144584 Eh
Sum of electronic and zero-point Energies -1955.625555 Eh
Sum of electronic and thermal Energies -1955.604904 Eh
Sum of electronic and thermal Enthalpies -1955.603959 Eh
Sum of electronic and thermal Free Energies -1955.677203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -2.4026 1.6610 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9560 -133.3266 -134.5609 11.4421 2.2414 3.1914

JOB |

Energies

Energy Value Units
SCF Done: -1955.82178623 Eh

Energy Value Units
HF -1955.8217862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -2.4026 1.6610 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9560 -133.3266 -134.5609 11.4421 2.2414 3.1914

JOB |

Energies

Energy Value Units
SCF Done: -1955.82178623 Eh

Energy Value Units
HF -1955.8217862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -2.4026 1.6610 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9560 -133.3266 -134.5609 11.4421 2.2414 3.1914

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1955.90536925 Eh

Energy Value Units
HF -1955.9053693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9697 -2.5840 1.6053 3.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8029 -132.9830 -133.9640 10.8972 1.7780 3.3262

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