GENERAL INFO

Title: Deltamethrin_trans_CONF356_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452593
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: -6278.78709691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 1.6760 2.7551 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5720 -195.5948 -190.1975 20.1036 -0.7937 -12.1876

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709691 Eh
Zero-point correction 0.357060 Eh
Thermal correction to Energy 0.383979 Eh
Thermal correction to Enthalpy 0.384924 Eh
Thermal correction to Gibbs Free Energy 0.295409 Eh
Sum of electronic and zero-point Energies -6278.430037 Eh
Sum of electronic and thermal Energies -6278.403117 Eh
Sum of electronic and thermal Enthalpies -6278.402173 Eh
Sum of electronic and thermal Free Energies -6278.491688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 1.6760 2.7551 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5719 -195.5948 -190.1975 20.1036 -0.7937 -12.1876

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709691 Eh

Energy Value Units
HF -6278.7870969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 1.6760 2.7551 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5720 -195.5948 -190.1976 20.1036 -0.7937 -12.1876

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709691 Eh

Energy Value Units
HF -6278.7870969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 1.6760 2.7551 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5720 -195.5948 -190.1976 20.1036 -0.7937 -12.1876

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87336029 Eh

Energy Value Units
HF -6278.8733603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0290 1.7629 2.7265 4.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2392 -194.7304 -189.7144 20.2781 -0.6568 -11.9422

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