GENERAL INFO

Title: fenpropidin_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432349
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H31N
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: -797.726336563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 0.3230 0.1228 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5700 -131.6737 -124.8408 3.0153 0.7831 -2.0690

JOB |

Energies

Energy Value Units
SCF Done: -797.726336563 Eh
Zero-point correction 0.464435 Eh
Thermal correction to Energy 0.485004 Eh
Thermal correction to Enthalpy 0.485948 Eh
Thermal correction to Gibbs Free Energy 0.415265 Eh
Sum of electronic and zero-point Energies -797.261902 Eh
Sum of electronic and thermal Energies -797.241333 Eh
Sum of electronic and thermal Enthalpies -797.240388 Eh
Sum of electronic and thermal Free Energies -797.311072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 0.3230 0.1228 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5701 -131.6737 -124.8409 3.0153 0.7831 -2.0689

JOB |

Energies

Energy Value Units
SCF Done: -797.726336563 Eh

Energy Value Units
HF -797.7263366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 0.3230 0.1228 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5700 -131.6737 -124.8408 3.0153 0.7831 -2.0690

JOB |

Energies

Energy Value Units
SCF Done: -797.726336563 Eh

Energy Value Units
HF -797.7263366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 0.3230 0.1228 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5700 -131.6737 -124.8408 3.0153 0.7831 -2.0690

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.776508902 Eh

Energy Value Units
HF -797.7765089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3013 0.3048 0.1205 0.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6032 -131.3907 -124.8981 2.8945 0.7295 -1.9619

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