GENERAL INFO

Title: mepronil_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424006
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
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: -864.745438504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.7388 -0.8028 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1973 -116.4580 -122.6778 1.7539 -0.9356 2.2354

JOB |

Energies

Energy Value Units
SCF Done: -864.745438504 Eh
Zero-point correction 0.323696 Eh
Thermal correction to Energy 0.342649 Eh
Thermal correction to Enthalpy 0.343593 Eh
Thermal correction to Gibbs Free Energy 0.274774 Eh
Sum of electronic and zero-point Energies -864.421742 Eh
Sum of electronic and thermal Energies -864.402789 Eh
Sum of electronic and thermal Enthalpies -864.401845 Eh
Sum of electronic and thermal Free Energies -864.470664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.7388 -0.8028 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1972 -116.4580 -122.6778 1.7539 -0.9356 2.2354

JOB |

Energies

Energy Value Units
SCF Done: -864.745438504 Eh

Energy Value Units
HF -864.7454385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.7388 -0.8028 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1973 -116.4580 -122.6778 1.7539 -0.9356 2.2354

JOB |

Energies

Energy Value Units
SCF Done: -864.745438504 Eh

Energy Value Units
HF -864.7454385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.7388 -0.8028 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1973 -116.4580 -122.6778 1.7539 -0.9356 2.2354

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.805995759 Eh

Energy Value Units
HF -864.8059958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 2.5972 -0.7658 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9466 -116.5228 -122.2637 1.9204 -0.9537 2.1733

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