GENERAL INFO

Title: Deltamethrin_cis_CONF336_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452577
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: -6278.78579940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.1972 1.9495 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4612 -190.3112 -188.5386 13.9289 12.4477 -13.4602

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579940 Eh
Zero-point correction 0.357167 Eh
Thermal correction to Energy 0.384054 Eh
Thermal correction to Enthalpy 0.384998 Eh
Thermal correction to Gibbs Free Energy 0.295329 Eh
Sum of electronic and zero-point Energies -6278.428632 Eh
Sum of electronic and thermal Energies -6278.401746 Eh
Sum of electronic and thermal Enthalpies -6278.400801 Eh
Sum of electronic and thermal Free Energies -6278.490470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.1972 1.9495 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4611 -190.3112 -188.5386 13.9289 12.4477 -13.4602

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579940 Eh

Energy Value Units
HF -6278.7857994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.1972 1.9495 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4612 -190.3113 -188.5386 13.9289 12.4477 -13.4602

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579940 Eh

Energy Value Units
HF -6278.7857994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 0.1972 1.9495 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4612 -190.3113 -188.5386 13.9289 12.4477 -13.4602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87226355 Eh

Energy Value Units
HF -6278.8722635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 0.2517 1.9759 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2288 -189.7151 -188.3711 14.3767 12.6402 -12.8665

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