GENERAL INFO

Title: Deltamethrin_cis_CONF80_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452579
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: -6278.78716810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5004 -1.6628 1.1834 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883

JOB |

Energies

Energy Value Units
SCF Done: -6278.78716810 Eh
Zero-point correction 0.357264 Eh
Thermal correction to Energy 0.384289 Eh
Thermal correction to Enthalpy 0.385233 Eh
Thermal correction to Gibbs Free Energy 0.294620 Eh
Sum of electronic and zero-point Energies -6278.429904 Eh
Sum of electronic and thermal Energies -6278.402879 Eh
Sum of electronic and thermal Enthalpies -6278.401935 Eh
Sum of electronic and thermal Free Energies -6278.492548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5004 -1.6628 1.1834 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883

JOB |

Energies

Energy Value Units
SCF Done: -6278.78716810 Eh

Energy Value Units
HF -6278.7871681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5004 -1.6628 1.1834 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883

JOB |

Energies

Energy Value Units
SCF Done: -6278.78716810 Eh

Energy Value Units
HF -6278.7871681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5004 -1.6628 1.1834 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7298 -177.8462 -184.3914 -3.6675 4.6875 -6.3883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87347549 Eh

Energy Value Units
HF -6278.8734755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5738 -1.6087 1.1320 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5961 -177.0612 -184.4456 -3.3728 4.2223 -6.1506

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