GENERAL INFO

Title: Imiprothrin_RS_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452746
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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: -1071.75011889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 2.0070 -2.6533 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668

JOB |

Energies

Energy Value Units
SCF Done: -1071.75011889 Eh
Zero-point correction 0.367723 Eh
Thermal correction to Energy 0.392189 Eh
Thermal correction to Enthalpy 0.393133 Eh
Thermal correction to Gibbs Free Energy 0.311884 Eh
Sum of electronic and zero-point Energies -1071.382396 Eh
Sum of electronic and thermal Energies -1071.357930 Eh
Sum of electronic and thermal Enthalpies -1071.356986 Eh
Sum of electronic and thermal Free Energies -1071.438234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 2.0070 -2.6533 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668

JOB |

Energies

Energy Value Units
SCF Done: -1071.75011889 Eh

Energy Value Units
HF -1071.7501189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 2.0070 -2.6533 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668

JOB |

Energies

Energy Value Units
SCF Done: -1071.75011889 Eh

Energy Value Units
HF -1071.7501189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 2.0070 -2.6533 4.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82299925 Eh

Energy Value Units
HF -1071.8229992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3995 2.0240 -2.6069 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2356 -142.3385 -144.8972 6.9751 -2.3699 -4.1258

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