GENERAL INFO

Title: mepronil_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424009
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: -864.745749070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 1.5004 0.3010 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1482 -114.6537 -120.8861 -7.3087 0.7602 2.7465

JOB |

Energies

Energy Value Units
SCF Done: -864.745749070 Eh
Zero-point correction 0.323824 Eh
Thermal correction to Energy 0.342758 Eh
Thermal correction to Enthalpy 0.343702 Eh
Thermal correction to Gibbs Free Energy 0.274951 Eh
Sum of electronic and zero-point Energies -864.421925 Eh
Sum of electronic and thermal Energies -864.402991 Eh
Sum of electronic and thermal Enthalpies -864.402047 Eh
Sum of electronic and thermal Free Energies -864.470798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 1.5004 0.3010 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1482 -114.6537 -120.8861 -7.3088 0.7602 2.7465

JOB |

Energies

Energy Value Units
SCF Done: -864.745749070 Eh

Energy Value Units
HF -864.7457491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 1.5004 0.3010 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1481 -114.6537 -120.8861 -7.3087 0.7602 2.7465

JOB |

Energies

Energy Value Units
SCF Done: -864.745749070 Eh

Energy Value Units
HF -864.7457491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 1.5004 0.3010 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1481 -114.6537 -120.8861 -7.3087 0.7602 2.7465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.806200236 Eh

Energy Value Units
HF -864.8062002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0819 1.4519 0.2979 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0602 -114.8367 -120.5442 -7.2010 0.6887 2.6328

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