GENERAL INFO

Title: Cyphenothrin_RR_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452543
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO3
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: -1210.36194999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8505 3.7210 -1.3855 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3564 -176.3503 -174.6987 -0.7847 -10.4294 9.6443

JOB |

Energies

Energy Value Units
SCF Done: -1210.36194999 Eh
Zero-point correction 0.432167 Eh
Thermal correction to Energy 0.459497 Eh
Thermal correction to Enthalpy 0.460441 Eh
Thermal correction to Gibbs Free Energy 0.370963 Eh
Sum of electronic and zero-point Energies -1209.929783 Eh
Sum of electronic and thermal Energies -1209.902453 Eh
Sum of electronic and thermal Enthalpies -1209.901509 Eh
Sum of electronic and thermal Free Energies -1209.990987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8505 3.7210 -1.3855 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3565 -176.3503 -174.6987 -0.7847 -10.4294 9.6443

JOB |

Energies

Energy Value Units
SCF Done: -1210.36194999 Eh

Energy Value Units
HF -1210.36195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8505 3.7210 -1.3855 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3564 -176.3503 -174.6987 -0.7847 -10.4294 9.6443

JOB |

Energies

Energy Value Units
SCF Done: -1210.36194999 Eh

Energy Value Units
HF -1210.36195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8505 3.7210 -1.3855 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3564 -176.3503 -174.6987 -0.7847 -10.4294 9.6443

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.44652229 Eh

Energy Value Units
HF -1210.4465223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8256 3.7577 -1.4086 4.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3821 -176.1466 -174.3596 -0.1208 -10.3892 9.5371

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