GENERAL INFO

Title: meptyl-dinocap_CONF1110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423985
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: -1261.45123966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2322 -5.0970 1.2226 9.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4618 -167.0004 -162.7228 -5.0073 -2.3818 3.5591

JOB |

Energies

Energy Value Units
SCF Done: -1261.45123966 Eh
Zero-point correction 0.405112 Eh
Thermal correction to Energy 0.431996 Eh
Thermal correction to Enthalpy 0.432940 Eh
Thermal correction to Gibbs Free Energy 0.345842 Eh
Sum of electronic and zero-point Energies -1261.046128 Eh
Sum of electronic and thermal Energies -1261.019244 Eh
Sum of electronic and thermal Enthalpies -1261.018299 Eh
Sum of electronic and thermal Free Energies -1261.105397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2322 -5.0970 1.2226 9.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4618 -167.0004 -162.7228 -5.0072 -2.3818 3.5591

JOB |

Energies

Energy Value Units
SCF Done: -1261.45123966 Eh

Energy Value Units
HF -1261.4512397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2322 -5.0970 1.2226 9.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4618 -167.0004 -162.7228 -5.0073 -2.3817 3.5591

JOB |

Energies

Energy Value Units
SCF Done: -1261.45123966 Eh

Energy Value Units
HF -1261.4512397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2322 -5.0970 1.2226 9.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4618 -167.0004 -162.7228 -5.0073 -2.3817 3.5591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.53510072 Eh

Energy Value Units
HF -1261.5351007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2060 -5.0275 1.1195 9.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5197 -166.1248 -162.2271 -4.9562 -2.4750 3.4015

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