GENERAL INFO

Title: Cyphenothrin_RS_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452557
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: -1285.59159774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.8565 -1.2142 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1780 -158.4537 -198.5070 -3.0109 13.4410 9.1944

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159774 Eh
Zero-point correction 0.437412 Eh
Thermal correction to Energy 0.465113 Eh
Thermal correction to Enthalpy 0.466057 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 -1285.126485 Eh
Sum of electronic and thermal Enthalpies -1285.125540 Eh
Sum of electronic and thermal Free Energies -1285.214435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.8565 -1.2142 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1780 -158.4537 -198.5070 -3.0109 13.4410 9.1944

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159774 Eh

Energy Value Units
HF -1285.5915977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.8565 -1.2142 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1780 -158.4537 -198.5070 -3.0109 13.4410 9.1944

JOB |

Energies

Energy Value Units
SCF Done: -1285.59159774 Eh

Energy Value Units
HF -1285.5915977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 0.8565 -1.2142 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1780 -158.4537 -198.5070 -3.0109 13.4410 9.1944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.68189378 Eh

Energy Value Units
HF -1285.6818938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0427 0.8821 -1.3260 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6208 -158.6573 -197.7560 -2.5801 13.3834 9.0256

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