GENERAL INFO

Title: meptyldinocap_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237143
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1261.45409448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9038 -5.2767 4.8319 10.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191

JOB |

Energies

Energy Value Units
SCF Done: -1261.45409448 Eh
Zero-point correction 0.405288 Eh
Thermal correction to Energy 0.432033 Eh
Thermal correction to Enthalpy 0.432977 Eh
Thermal correction to Gibbs Free Energy 0.347236 Eh
Sum of electronic and zero-point Energies -1261.048806 Eh
Sum of electronic and thermal Energies -1261.022061 Eh
Sum of electronic and thermal Enthalpies -1261.021117 Eh
Sum of electronic and thermal Free Energies -1261.106858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9038 -5.2767 4.8319 10.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191

JOB |

Energies

Energy Value Units
SCF Done: -1261.45409448 Eh

Energy Value Units
HF -1261.4540945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9038 -5.2767 4.8319 10.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191

JOB |

Energies

Energy Value Units
SCF Done: -1261.45409448 Eh

Energy Value Units
HF -1261.4540945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9038 -5.2767 4.8319 10.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1218 -169.6844 -160.2458 -6.3470 6.2948 1.0191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.53803947 Eh

Energy Value Units
HF -1261.5380395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8653 -5.2041 4.8869 10.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4518 -168.8338 -159.4358 -6.2574 5.8810 1.1171

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