GENERAL INFO

Title: Cyclaniliprole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348204
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

JOB |

Energies

Energy Value Units
SCF Done: -7303.78366687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0628 2.2689 2.5472 4.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5997 -214.6173 -209.5750 -3.8017 3.7951 -3.6646

JOB |

Energies

Energy Value Units
SCF Done: -7303.78366687 Eh
Zero-point correction 0.352685 Eh
Thermal correction to Energy 0.382777 Eh
Thermal correction to Enthalpy 0.383722 Eh
Thermal correction to Gibbs Free Energy 0.286848 Eh
Sum of electronic and zero-point Energies -7303.430982 Eh
Sum of electronic and thermal Energies -7303.400890 Eh
Sum of electronic and thermal Enthalpies -7303.399945 Eh
Sum of electronic and thermal Free Energies -7303.496819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0628 2.2689 2.5472 4.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5997 -214.6173 -209.5749 -3.8017 3.7951 -3.6646

JOB |

Energies

Energy Value Units
SCF Done: -7303.78366687 Eh

Energy Value Units
HF -7303.7836669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0628 2.2689 2.5472 4.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5997 -214.6173 -209.5749 -3.8017 3.7951 -3.6646

JOB |

Energies

Energy Value Units
SCF Done: -7303.78366687 Eh

Energy Value Units
HF -7303.7836669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0628 2.2689 2.5472 4.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5997 -214.6173 -209.5749 -3.8017 3.7951 -3.6646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.88763156 Eh

Energy Value Units
HF -7303.8876316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 2.2163 2.5196 4.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1533 -214.3737 -209.2871 -3.6240 3.3270 -3.7211

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