GENERAL INFO

Title: meptyl-dinocap_CONF1423_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423984
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: -1261.45142335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2129 4.1699 0.1962 10.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425

JOB |

Energies

Energy Value Units
SCF Done: -1261.45142335 Eh
Zero-point correction 0.405297 Eh
Thermal correction to Energy 0.432148 Eh
Thermal correction to Enthalpy 0.433093 Eh
Thermal correction to Gibbs Free Energy 0.345489 Eh
Sum of electronic and zero-point Energies -1261.046126 Eh
Sum of electronic and thermal Energies -1261.019275 Eh
Sum of electronic and thermal Enthalpies -1261.018331 Eh
Sum of electronic and thermal Free Energies -1261.105934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2129 4.1698 0.1962 10.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425

JOB |

Energies

Energy Value Units
SCF Done: -1261.45142335 Eh

Energy Value Units
HF -1261.4514234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2129 4.1699 0.1962 10.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425

JOB |

Energies

Energy Value Units
SCF Done: -1261.45142335 Eh

Energy Value Units
HF -1261.4514234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2129 4.1699 0.1962 10.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8558 -168.1445 -161.8573 -6.5803 2.6199 -4.9425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.53527335 Eh

Energy Value Units
HF -1261.5352733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1578 4.0990 0.0927 10.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9445 -167.2145 -161.3116 -6.5519 2.6557 -4.7374

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