GENERAL INFO

Title: Cyphenothrin_RS_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452561
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO4
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: -1285.59159771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 0.8566 -1.2139 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1753 -158.4587 -198.5044 -3.0132 13.4392 9.2032

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159771 Eh
Zero-point correction 0.437412 Eh
Thermal correction to Energy 0.465114 Eh
Thermal correction to Enthalpy 0.466058 Eh
Thermal correction to Gibbs Free Energy 0.377165 Eh
Sum of electronic and zero-point Energies -1285.154185 Eh
Sum of electronic and thermal Energies -1285.126484 Eh
Sum of electronic and thermal Enthalpies -1285.125540 Eh
Sum of electronic and thermal Free Energies -1285.214433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 0.8566 -1.2139 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1753 -158.4587 -198.5044 -3.0132 13.4392 9.2032

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159771 Eh

Energy Value Units
HF -1285.5915977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 0.8566 -1.2139 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1753 -158.4587 -198.5044 -3.0132 13.4392 9.2032

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159771 Eh

Energy Value Units
HF -1285.5915977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 0.8566 -1.2139 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1753 -158.4587 -198.5044 -3.0132 13.4392 9.2032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.68189404 Eh

Energy Value Units
HF -1285.681894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 0.8823 -1.3258 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6182 -158.6622 -197.7534 -2.5824 13.3816 9.0341

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