GENERAL INFO

Title: mepronil_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424010
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: -864.747451132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0613 0.9557 -0.4147 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4699 -112.3014 -121.8778 6.3054 -1.1173 1.5961

JOB |

Energies

Energy Value Units
SCF Done: -864.747451132 Eh
Zero-point correction 0.323830 Eh
Thermal correction to Energy 0.342759 Eh
Thermal correction to Enthalpy 0.343704 Eh
Thermal correction to Gibbs Free Energy 0.275052 Eh
Sum of electronic and zero-point Energies -864.423621 Eh
Sum of electronic and thermal Energies -864.404692 Eh
Sum of electronic and thermal Enthalpies -864.403748 Eh
Sum of electronic and thermal Free Energies -864.472399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0613 0.9557 -0.4147 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4699 -112.3014 -121.8778 6.3054 -1.1173 1.5961

JOB |

Energies

Energy Value Units
SCF Done: -864.747451132 Eh

Energy Value Units
HF -864.7474511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0613 0.9557 -0.4147 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4699 -112.3014 -121.8778 6.3054 -1.1173 1.5961

JOB |

Energies

Energy Value Units
SCF Done: -864.747451132 Eh

Energy Value Units
HF -864.7474511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0613 0.9557 -0.4147 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4699 -112.3014 -121.8778 6.3054 -1.1173 1.5961

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.807865771 Eh

Energy Value Units
HF -864.8078658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9487 0.9071 -0.3880 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3321 -112.5812 -121.5007 6.1683 -1.1490 1.5351

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