GENERAL INFO

Title: fenpropidin_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432352
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: -797.726506840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -0.1320 0.3867 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5195 -124.2681 -131.7400 -0.2450 1.7850 -1.0551

JOB |

Energies

Energy Value Units
SCF Done: -797.726506840 Eh
Zero-point correction 0.465056 Eh
Thermal correction to Energy 0.485519 Eh
Thermal correction to Enthalpy 0.486463 Eh
Thermal correction to Gibbs Free Energy 0.415461 Eh
Sum of electronic and zero-point Energies -797.261451 Eh
Sum of electronic and thermal Energies -797.240988 Eh
Sum of electronic and thermal Enthalpies -797.240044 Eh
Sum of electronic and thermal Free Energies -797.311046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -0.1320 0.3867 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5195 -124.2681 -131.7400 -0.2450 1.7850 -1.0551

JOB |

Energies

Energy Value Units
SCF Done: -797.726506840 Eh

Energy Value Units
HF -797.7265068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -0.1320 0.3867 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5195 -124.2681 -131.7400 -0.2450 1.7850 -1.0551

JOB |

Energies

Energy Value Units
SCF Done: -797.726506840 Eh

Energy Value Units
HF -797.7265068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -0.1320 0.3867 0.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5195 -124.2681 -131.7400 -0.2450 1.7850 -1.0551

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.776309924 Eh

Energy Value Units
HF -797.7763099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6452 -0.1396 0.3536 0.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5797 -124.3805 -131.4641 -0.2845 1.7407 -1.0356

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