GENERAL INFO

Title: meptyl-dinocap_CONF1109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423988
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: -1261.45940979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9030 -4.6822 1.4768 9.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9085 -165.4768 -162.2998 -4.9458 -2.2149 4.1624

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Energies

Energy Value Units
SCF Done: -1261.45940979 Eh
Zero-point correction 0.405359 Eh
Thermal correction to Energy 0.432311 Eh
Thermal correction to Enthalpy 0.433255 Eh
Thermal correction to Gibbs Free Energy 0.345663 Eh
Sum of electronic and zero-point Energies -1261.054051 Eh
Sum of electronic and thermal Energies -1261.027099 Eh
Sum of electronic and thermal Enthalpies -1261.026154 Eh
Sum of electronic and thermal Free Energies -1261.113747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9030 -4.6822 1.4768 9.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9085 -165.4768 -162.2998 -4.9458 -2.2149 4.1624

JOB |

Energies

Energy Value Units
SCF Done: -1261.45940979 Eh

Energy Value Units
HF -1261.4594098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9030 -4.6822 1.4768 9.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9085 -165.4768 -162.2998 -4.9458 -2.2149 4.1624

JOB |

Energies

Energy Value Units
SCF Done: -1261.45940979 Eh

Energy Value Units
HF -1261.4594098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9030 -4.6822 1.4768 9.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9085 -165.4768 -162.2998 -4.9458 -2.2149 4.1624

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.54374367 Eh

Energy Value Units
HF -1261.5437437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8659 -4.6110 1.3812 9.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8522 -164.5891 -161.7713 -4.9053 -2.3083 4.0008

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