GENERAL INFO

Title: meptyl-dinocap_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423989
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: -1261.45935722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9215 -3.8810 5.3362 10.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4047 -171.7913 -158.4171 -4.9084 6.1287 1.7470

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Energies

Energy Value Units
SCF Done: -1261.45935722 Eh
Zero-point correction 0.405433 Eh
Thermal correction to Energy 0.432349 Eh
Thermal correction to Enthalpy 0.433293 Eh
Thermal correction to Gibbs Free Energy 0.346262 Eh
Sum of electronic and zero-point Energies -1261.053925 Eh
Sum of electronic and thermal Energies -1261.027008 Eh
Sum of electronic and thermal Enthalpies -1261.026064 Eh
Sum of electronic and thermal Free Energies -1261.113095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9215 -3.8810 5.3362 10.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4047 -171.7913 -158.4171 -4.9084 6.1287 1.7470

JOB |

Energies

Energy Value Units
SCF Done: -1261.45935722 Eh

Energy Value Units
HF -1261.4593572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9215 -3.8810 5.3361 10.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4047 -171.7913 -158.4171 -4.9083 6.1287 1.7470

JOB |

Energies

Energy Value Units
SCF Done: -1261.45935722 Eh

Energy Value Units
HF -1261.4593572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9215 -3.8810 5.3361 10.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4047 -171.7913 -158.4171 -4.9083 6.1287 1.7470

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.54365969 Eh

Energy Value Units
HF -1261.5436597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8636 -3.7814 5.3395 10.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7193 -170.8932 -157.6114 -5.0112 5.8022 1.8815

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