GENERAL INFO

Title: Deltamethrin_cis_CONF334_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452576
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: -6278.78579937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 0.1986 1.9494 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4432 -190.3242 -188.5400 13.9354 12.4396 -13.4561

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579937 Eh
Zero-point correction 0.357168 Eh
Thermal correction to Energy 0.384054 Eh
Thermal correction to Enthalpy 0.384999 Eh
Thermal correction to Gibbs Free Energy 0.295330 Eh
Sum of electronic and zero-point Energies -6278.428632 Eh
Sum of electronic and thermal Energies -6278.401745 Eh
Sum of electronic and thermal Enthalpies -6278.400801 Eh
Sum of electronic and thermal Free Energies -6278.490469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 0.1986 1.9494 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4432 -190.3242 -188.5400 13.9355 12.4396 -13.4561

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579937 Eh

Energy Value Units
HF -6278.7857994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 0.1986 1.9494 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4432 -190.3243 -188.5400 13.9354 12.4396 -13.4561

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579937 Eh

Energy Value Units
HF -6278.7857994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 0.1986 1.9494 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4432 -190.3242 -188.5400 13.9354 12.4396 -13.4561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87226405 Eh

Energy Value Units
HF -6278.872264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9169 0.2531 1.9759 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2116 -189.7278 -188.3724 14.3832 12.6322 -12.8628

Report data Creative Commons License
This HTML file Creative Commons License