GENERAL INFO

Title: meptyl-dinocap_CONF1357_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423987
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O6
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1261.45699970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -6.6280 5.3120 10.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657

JOB |

Energies

Energy Value Units
SCF Done: -1261.45699970 Eh
Zero-point correction 0.404436 Eh
Thermal correction to Energy 0.431903 Eh
Thermal correction to Enthalpy 0.432847 Eh
Thermal correction to Gibbs Free Energy 0.342257 Eh
Sum of electronic and zero-point Energies -1261.052563 Eh
Sum of electronic and thermal Energies -1261.025097 Eh
Sum of electronic and thermal Enthalpies -1261.024153 Eh
Sum of electronic and thermal Free Energies -1261.114743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -6.6280 5.3120 10.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657

JOB |

Energies

Energy Value Units
SCF Done: -1261.45699970 Eh

Energy Value Units
HF -1261.4569997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -6.6280 5.3120 10.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657

JOB |

Energies

Energy Value Units
SCF Done: -1261.45699970 Eh

Energy Value Units
HF -1261.4569997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -6.6280 5.3120 10.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.54146222 Eh

Energy Value Units
HF -1261.5414622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4354 -6.6096 5.2239 10.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4410 -155.8678 -160.3744 11.6192 -7.3059 -5.7084

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