GENERAL INFO

Title: fenpropidin_CONF255_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465064
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H32N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.121520214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7202 -2.7958 -0.0226 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4165 -105.3931 -115.6503 2.9883 -1.6414 -1.0253

JOB |

Energies

Energy Value Units
SCF Done: -798.121520214 Eh
Zero-point correction 0.480765 Eh
Thermal correction to Energy 0.501334 Eh
Thermal correction to Enthalpy 0.502278 Eh
Thermal correction to Gibbs Free Energy 0.431692 Eh
Sum of electronic and zero-point Energies -797.640755 Eh
Sum of electronic and thermal Energies -797.620186 Eh
Sum of electronic and thermal Enthalpies -797.619242 Eh
Sum of electronic and thermal Free Energies -797.689828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7202 -2.7958 -0.0226 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4165 -105.3931 -115.6503 2.9883 -1.6414 -1.0253

JOB |

Energies

Energy Value Units
SCF Done: -798.121520214 Eh

Energy Value Units
HF -798.1215202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7202 -2.7958 -0.0226 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4165 -105.3931 -115.6503 2.9883 -1.6414 -1.0253

JOB |

Energies

Energy Value Units
SCF Done: -798.121520214 Eh

Energy Value Units
HF -798.1215202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7202 -2.7958 -0.0226 9.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4165 -105.3931 -115.6503 2.9883 -1.6414 -1.0253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -798.171456350 Eh

Energy Value Units
HF -798.1714563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6462 -2.7799 -0.0334 9.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0971 -104.8218 -115.5732 3.1384 -1.5700 -0.9915

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