GENERAL INFO

Title: Cyphenothrin_RS_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452560
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: -1285.59159778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.8564 -1.2144 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1752 -158.4518 -198.5107 -3.0091 13.4393 9.1897

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159778 Eh
Zero-point correction 0.437412 Eh
Thermal correction to Energy 0.465113 Eh
Thermal correction to Enthalpy 0.466058 Eh
Thermal correction to Gibbs Free Energy 0.377163 Eh
Sum of electronic and zero-point Energies -1285.154186 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 -1285.214434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.8564 -1.2144 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1752 -158.4517 -198.5107 -3.0091 13.4393 9.1897

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159778 Eh

Energy Value Units
HF -1285.5915978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.8564 -1.2144 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1752 -158.4518 -198.5107 -3.0091 13.4393 9.1897

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159778 Eh

Energy Value Units
HF -1285.5915978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.8564 -1.2144 1.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1752 -158.4518 -198.5107 -3.0091 13.4393 9.1897

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.68189405 Eh

Energy Value Units
HF -1285.6818941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0423 0.8820 -1.3263 1.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6181 -158.6553 -197.7596 -2.5782 13.3817 9.0210

Report data Creative Commons License
This HTML file Creative Commons License