GENERAL INFO

Title: meptyl-dinocap_CONF1811_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423986
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: -1261.45807388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3597 -3.7028 1.5617 9.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9501 -165.5183 -162.2976 -6.3243 -1.0125 4.2264

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Energies

Energy Value Units
SCF Done: -1261.45807388 Eh
Zero-point correction 0.405632 Eh
Thermal correction to Energy 0.432591 Eh
Thermal correction to Enthalpy 0.433535 Eh
Thermal correction to Gibbs Free Energy 0.345689 Eh
Sum of electronic and zero-point Energies -1261.052442 Eh
Sum of electronic and thermal Energies -1261.025483 Eh
Sum of electronic and thermal Enthalpies -1261.024539 Eh
Sum of electronic and thermal Free Energies -1261.112385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3597 -3.7028 1.5617 9.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9501 -165.5183 -162.2976 -6.3243 -1.0125 4.2264

JOB |

Energies

Energy Value Units
SCF Done: -1261.45807388 Eh

Energy Value Units
HF -1261.4580739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3597 -3.7028 1.5617 9.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9500 -165.5183 -162.2976 -6.3242 -1.0125 4.2264

JOB |

Energies

Energy Value Units
SCF Done: -1261.45807388 Eh

Energy Value Units
HF -1261.4580739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3597 -3.7028 1.5617 9.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9501 -165.5183 -162.2976 -6.3243 -1.0125 4.2264

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.54236431 Eh

Energy Value Units
HF -1261.5423643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3106 -3.6309 1.4511 9.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9167 -164.6496 -161.7223 -6.3726 -1.0516 4.0382

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