GENERAL INFO

Title: meptyl-dinocap_CONF1041_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423990
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: -1261.45750711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 -8.4170 3.4854 9.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4039 -163.2838 -167.8232 11.4398 -5.3174 -1.2451

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Energies

Energy Value Units
SCF Done: -1261.45750711 Eh
Zero-point correction 0.404495 Eh
Thermal correction to Energy 0.431969 Eh
Thermal correction to Enthalpy 0.432913 Eh
Thermal correction to Gibbs Free Energy 0.342056 Eh
Sum of electronic and zero-point Energies -1261.053012 Eh
Sum of electronic and thermal Energies -1261.025538 Eh
Sum of electronic and thermal Enthalpies -1261.024594 Eh
Sum of electronic and thermal Free Energies -1261.115451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 -8.4170 3.4854 9.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4039 -163.2838 -167.8232 11.4398 -5.3175 -1.2451

JOB |

Energies

Energy Value Units
SCF Done: -1261.45750711 Eh

Energy Value Units
HF -1261.4575071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 -8.4170 3.4854 9.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4039 -163.2838 -167.8232 11.4398 -5.3174 -1.2451

JOB |

Energies

Energy Value Units
SCF Done: -1261.45750711 Eh

Energy Value Units
HF -1261.4575071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 -8.4170 3.4854 9.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4039 -163.2838 -167.8232 11.4398 -5.3175 -1.2451

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.54184912 Eh

Energy Value Units
HF -1261.5418491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 -8.3704 3.3550 9.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9394 -162.2709 -167.0367 11.5240 -4.8975 -1.2038

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