GENERAL INFO

Title: fenpropidin_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432350
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: -797.726506834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 -0.1323 0.3868 0.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5210 -124.2676 -131.7407 -0.2458 1.7865 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -797.726506834 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
-0.6669 -0.1323 0.3868 0.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5209 -124.2675 -131.7407 -0.2458 1.7865 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -797.726506834 Eh

Energy Value Units
HF -797.7265068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 -0.1323 0.3868 0.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5210 -124.2676 -131.7407 -0.2458 1.7865 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -797.726506834 Eh

Energy Value Units
HF -797.7265068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 -0.1323 0.3868 0.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5210 -124.2676 -131.7407 -0.2458 1.7865 -1.0511

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.776310271 Eh

Energy Value Units
HF -797.7763103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6447 -0.1399 0.3536 0.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5811 -124.3800 -131.4647 -0.2853 1.7422 -1.0320

Report data Creative Commons License
This HTML file Creative Commons License