GENERAL INFO

Title: mepronil_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424007
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: -864.745671104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -1.9437 0.8881 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2734 -108.0286 -118.0609 7.9023 -2.6744 4.7419

JOB |

Energies

Energy Value Units
SCF Done: -864.745671104 Eh
Zero-point correction 0.323574 Eh
Thermal correction to Energy 0.342479 Eh
Thermal correction to Enthalpy 0.343423 Eh
Thermal correction to Gibbs Free Energy 0.275597 Eh
Sum of electronic and zero-point Energies -864.422097 Eh
Sum of electronic and thermal Energies -864.403192 Eh
Sum of electronic and thermal Enthalpies -864.402248 Eh
Sum of electronic and thermal Free Energies -864.470074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -1.9438 0.8881 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2734 -108.0286 -118.0609 7.9023 -2.6744 4.7419

JOB |

Energies

Energy Value Units
SCF Done: -864.745671104 Eh

Energy Value Units
HF -864.7456711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -1.9437 0.8881 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2734 -108.0285 -118.0609 7.9023 -2.6744 4.7419

JOB |

Energies

Energy Value Units
SCF Done: -864.745671104 Eh

Energy Value Units
HF -864.7456711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -1.9437 0.8881 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2734 -108.0285 -118.0609 7.9023 -2.6744 4.7419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.806003376 Eh

Energy Value Units
HF -864.8060034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0303 -1.9322 0.8669 2.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5160 -108.3280 -117.9342 7.6005 -2.8038 4.5753

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