GENERAL INFO

Title: Imiprothrin_RS_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452745
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: -1071.74885491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 2.0868 -0.7073 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070

JOB |

Energies

Energy Value Units
SCF Done: -1071.74885491 Eh
Zero-point correction 0.367482 Eh
Thermal correction to Energy 0.392016 Eh
Thermal correction to Enthalpy 0.392960 Eh
Thermal correction to Gibbs Free Energy 0.311812 Eh
Sum of electronic and zero-point Energies -1071.381373 Eh
Sum of electronic and thermal Energies -1071.356839 Eh
Sum of electronic and thermal Enthalpies -1071.355895 Eh
Sum of electronic and thermal Free Energies -1071.437042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 2.0868 -0.7073 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070

JOB |

Energies

Energy Value Units
SCF Done: -1071.74885491 Eh

Energy Value Units
HF -1071.7488549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 2.0868 -0.7073 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070

JOB |

Energies

Energy Value Units
SCF Done: -1071.74885491 Eh

Energy Value Units
HF -1071.7488549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 2.0868 -0.7073 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82223200 Eh

Energy Value Units
HF -1071.822232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 2.0623 -0.7700 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9757 -132.5645 -151.2280 1.7519 5.2705 6.2429

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