GENERAL INFO

Title: Chlorfenapyr_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11BrClF3N2O
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: -4097.15230990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3910 4.1130 -0.1669 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1673 -170.8679 -143.4168 -8.5576 3.0601 3.8598

JOB |

Energies

Energy Value Units
SCF Done: -4097.15230990 Eh
Zero-point correction 0.235958 Eh
Thermal correction to Energy 0.257800 Eh
Thermal correction to Enthalpy 0.258744 Eh
Thermal correction to Gibbs Free Energy 0.181463 Eh
Sum of electronic and zero-point Energies -4096.916352 Eh
Sum of electronic and thermal Energies -4096.894510 Eh
Sum of electronic and thermal Enthalpies -4096.893566 Eh
Sum of electronic and thermal Free Energies -4096.970847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3910 4.1130 -0.1669 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1673 -170.8679 -143.4168 -8.5576 3.0601 3.8598

JOB |

Energies

Energy Value Units
SCF Done: -4097.15230990 Eh

Energy Value Units
HF -4097.1523099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3910 4.1130 -0.1669 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1673 -170.8679 -143.4168 -8.5576 3.0601 3.8598

JOB |

Energies

Energy Value Units
SCF Done: -4097.15230990 Eh

Energy Value Units
HF -4097.1523099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3910 4.1130 -0.1669 4.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1673 -170.8679 -143.4168 -8.5576 3.0601 3.8598

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.23413563 Eh

Energy Value Units
HF -4097.2341356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 4.2517 -0.2409 4.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5287 -170.0109 -143.0715 -7.9287 2.8727 4.0231

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