GENERAL INFO

Title: Cyclaniliprole_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348192
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H17Br2Cl2N5O2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7303.81198284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9306 4.1447 4.7100 7.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4362 -180.6906 -228.4090 3.4065 7.2132 14.8500

JOB |

Energies

Energy Value Units
SCF Done: -7303.81198284 Eh
Zero-point correction 0.352082 Eh
Thermal correction to Energy 0.382336 Eh
Thermal correction to Enthalpy 0.383280 Eh
Thermal correction to Gibbs Free Energy 0.285662 Eh
Sum of electronic and zero-point Energies -7303.459901 Eh
Sum of electronic and thermal Energies -7303.429647 Eh
Sum of electronic and thermal Enthalpies -7303.428703 Eh
Sum of electronic and thermal Free Energies -7303.526321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9306 4.1447 4.7100 7.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4362 -180.6906 -228.4090 3.4065 7.2132 14.8500

JOB |

Energies

Energy Value Units
SCF Done: -7303.81198284 Eh

Energy Value Units
HF -7303.8119828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9306 4.1447 4.7100 7.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4362 -180.6906 -228.4090 3.4065 7.2132 14.8500

JOB |

Energies

Energy Value Units
SCF Done: -7303.81198284 Eh

Energy Value Units
HF -7303.8119828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9306 4.1447 4.7100 7.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4362 -180.6906 -228.4090 3.4065 7.2132 14.8500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.91459303 Eh

Energy Value Units
HF -7303.914593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8682 4.1312 4.6733 7.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9352 -181.1583 -227.7580 3.5947 7.3094 14.6776

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