GENERAL INFO

Title: Flupyradifurone_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353127
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.04237395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 4.8913 3.8733 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0567 -142.5247 -113.5084 -11.2368 4.1307 -2.7695

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Energies

Energy Value Units
SCF Done: -1384.04237395 Eh
Zero-point correction 0.220810 Eh
Thermal correction to Energy 0.237767 Eh
Thermal correction to Enthalpy 0.238711 Eh
Thermal correction to Gibbs Free Energy 0.171857 Eh
Sum of electronic and zero-point Energies -1383.821564 Eh
Sum of electronic and thermal Energies -1383.804607 Eh
Sum of electronic and thermal Enthalpies -1383.803663 Eh
Sum of electronic and thermal Free Energies -1383.870517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 4.8913 3.8733 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0567 -142.5247 -113.5084 -11.2368 4.1307 -2.7695

JOB |

Energies

Energy Value Units
SCF Done: -1384.04237395 Eh

Energy Value Units
HF -1384.042374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 4.8913 3.8733 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0567 -142.5247 -113.5084 -11.2368 4.1307 -2.7695

JOB |

Energies

Energy Value Units
SCF Done: -1384.04237395 Eh

Energy Value Units
HF -1384.042374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 4.8913 3.8733 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0567 -142.5247 -113.5084 -11.2368 4.1307 -2.7695

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.11094401 Eh

Energy Value Units
HF -1384.110944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3945 4.8267 3.8109 7.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4041 -140.8515 -113.0344 -11.4387 3.5985 -2.8842

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