GENERAL INFO

Title: Chlorfenapyr_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343215
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: -4097.14950810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1727 5.5240 1.2642 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7273 -162.2375 -146.8934 7.5891 1.5081 -2.5172

JOB |

Energies

Energy Value Units
SCF Done: -4097.14950810 Eh
Zero-point correction 0.235580 Eh
Thermal correction to Energy 0.257665 Eh
Thermal correction to Enthalpy 0.258609 Eh
Thermal correction to Gibbs Free Energy 0.179833 Eh
Sum of electronic and zero-point Energies -4096.913928 Eh
Sum of electronic and thermal Energies -4096.891843 Eh
Sum of electronic and thermal Enthalpies -4096.890899 Eh
Sum of electronic and thermal Free Energies -4096.969675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1727 5.5240 1.2642 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7273 -162.2375 -146.8934 7.5891 1.5081 -2.5172

JOB |

Energies

Energy Value Units
SCF Done: -4097.14950810 Eh

Energy Value Units
HF -4097.1495081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1727 5.5240 1.2642 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7273 -162.2375 -146.8934 7.5891 1.5081 -2.5172

JOB |

Energies

Energy Value Units
SCF Done: -4097.14950809 Eh

Energy Value Units
HF -4097.1495081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1727 5.5240 1.2642 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7273 -162.2375 -146.8934 7.5891 1.5081 -2.5172

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4097.23143723 Eh

Energy Value Units
HF -4097.2314372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 5.5512 1.2531 6.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1134 -162.0466 -146.3460 7.0100 1.3248 -2.7952

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