GENERAL INFO

Title: mepronil_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424008
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: -864.745655813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 -2.4519 0.9998 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7815 -119.4762 -122.3834 8.5959 -4.2775 2.8297

JOB |

Energies

Energy Value Units
SCF Done: -864.745655813 Eh
Zero-point correction 0.323736 Eh
Thermal correction to Energy 0.342693 Eh
Thermal correction to Enthalpy 0.343638 Eh
Thermal correction to Gibbs Free Energy 0.274771 Eh
Sum of electronic and zero-point Energies -864.421920 Eh
Sum of electronic and thermal Energies -864.402962 Eh
Sum of electronic and thermal Enthalpies -864.402018 Eh
Sum of electronic and thermal Free Energies -864.470885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 -2.4519 0.9998 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7815 -119.4762 -122.3834 8.5959 -4.2775 2.8297

JOB |

Energies

Energy Value Units
SCF Done: -864.745655813 Eh

Energy Value Units
HF -864.7456558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 -2.4519 0.9998 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7815 -119.4762 -122.3834 8.5959 -4.2775 2.8297

JOB |

Energies

Energy Value Units
SCF Done: -864.745655813 Eh

Energy Value Units
HF -864.7456558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 -2.4519 0.9998 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7815 -119.4762 -122.3834 8.5959 -4.2775 2.8297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.806104254 Eh

Energy Value Units
HF -864.8061043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5972 -2.4680 0.9877 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3231 -119.4688 -121.9888 8.0996 -4.0831 2.7564

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