GENERAL INFO

Title: Deltamethrin_cis_CONF114_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452575
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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: -6278.78600653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 0.5744 -4.6360 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8279 -174.3815 -210.8824 0.5213 0.8374 -20.8966

JOB |

Energies

Energy Value Units
SCF Done: -6278.78600653 Eh
Zero-point correction 0.356877 Eh
Thermal correction to Energy 0.383937 Eh
Thermal correction to Enthalpy 0.384881 Eh
Thermal correction to Gibbs Free Energy 0.293883 Eh
Sum of electronic and zero-point Energies -6278.429130 Eh
Sum of electronic and thermal Energies -6278.402070 Eh
Sum of electronic and thermal Enthalpies -6278.401126 Eh
Sum of electronic and thermal Free Energies -6278.492123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 0.5744 -4.6360 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8279 -174.3815 -210.8824 0.5213 0.8374 -20.8966

JOB |

Energies

Energy Value Units
SCF Done: -6278.78600653 Eh

Energy Value Units
HF -6278.7860065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 0.5744 -4.6360 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8279 -174.3815 -210.8824 0.5213 0.8374 -20.8966

JOB |

Energies

Energy Value Units
SCF Done: -6278.78600653 Eh

Energy Value Units
HF -6278.7860065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 0.5744 -4.6360 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8279 -174.3815 -210.8824 0.5213 0.8374 -20.8966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87245122 Eh

Energy Value Units
HF -6278.8724512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 0.4942 -4.6853 4.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1535 -174.4698 -210.4826 0.2292 0.7985 -20.5669

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