GENERAL INFO

Title: Cyphenothrin_RS_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452559
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: -1285.59222965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -1.7463 -0.2772 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9411 -196.9506 -168.9951 -0.8891 -0.4207 18.0148

JOB |

Energies

Energy Value Units
SCF Done: -1285.59222965 Eh
Zero-point correction 0.437599 Eh
Thermal correction to Energy 0.465192 Eh
Thermal correction to Enthalpy 0.466136 Eh
Thermal correction to Gibbs Free Energy 0.378267 Eh
Sum of electronic and zero-point Energies -1285.154631 Eh
Sum of electronic and thermal Energies -1285.127037 Eh
Sum of electronic and thermal Enthalpies -1285.126093 Eh
Sum of electronic and thermal Free Energies -1285.213962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -1.7463 -0.2772 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9411 -196.9506 -168.9951 -0.8891 -0.4207 18.0148

JOB |

Energies

Energy Value Units
SCF Done: -1285.59222965 Eh

Energy Value Units
HF -1285.5922297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -1.7463 -0.2772 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9411 -196.9506 -168.9951 -0.8891 -0.4207 18.0148

JOB |

Energies

Energy Value Units
SCF Done: -1285.59222965 Eh

Energy Value Units
HF -1285.5922297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -1.7463 -0.2772 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9411 -196.9506 -168.9951 -0.8891 -0.4207 18.0148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.68246601 Eh

Energy Value Units
HF -1285.682466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 -1.8407 -0.1545 1.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4718 -196.6218 -168.8333 -0.7343 -0.2099 17.5164

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