GENERAL INFO

Title: Cyclaniliprole_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348190
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: -7303.81342174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.4682 4.6670 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262

JOB |

Energies

Energy Value Units
SCF Done: -7303.81342174 Eh
Zero-point correction 0.352076 Eh
Thermal correction to Energy 0.381529 Eh
Thermal correction to Enthalpy 0.382473 Eh
Thermal correction to Gibbs Free Energy 0.287978 Eh
Sum of electronic and zero-point Energies -7303.461346 Eh
Sum of electronic and thermal Energies -7303.431893 Eh
Sum of electronic and thermal Enthalpies -7303.430949 Eh
Sum of electronic and thermal Free Energies -7303.525444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.4682 4.6670 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262

JOB |

Energies

Energy Value Units
SCF Done: -7303.81342174 Eh

Energy Value Units
HF -7303.8134217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.4682 4.6670 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262

JOB |

Energies

Energy Value Units
SCF Done: -7303.81342174 Eh

Energy Value Units
HF -7303.8134217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -1.4682 4.6670 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.91577382 Eh

Energy Value Units
HF -7303.9157738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1493 -1.4154 4.6306 4.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3595 -229.3381 -194.3636 10.0301 6.1151 11.5537

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