GENERAL INFO

Title: meptyl-dinocap_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423982
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: -1261.45187354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4876 -4.3113 4.6153 10.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923

JOB |

Energies

Energy Value Units
SCF Done: -1261.45187354 Eh
Zero-point correction 0.405066 Eh
Thermal correction to Energy 0.431980 Eh
Thermal correction to Enthalpy 0.432925 Eh
Thermal correction to Gibbs Free Energy 0.345984 Eh
Sum of electronic and zero-point Energies -1261.046808 Eh
Sum of electronic and thermal Energies -1261.019893 Eh
Sum of electronic and thermal Enthalpies -1261.018949 Eh
Sum of electronic and thermal Free Energies -1261.105890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4876 -4.3113 4.6153 10.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923

JOB |

Energies

Energy Value Units
SCF Done: -1261.45187354 Eh

Energy Value Units
HF -1261.4518735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4876 -4.3113 4.6153 10.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923

JOB |

Energies

Energy Value Units
SCF Done: -1261.45187354 Eh

Energy Value Units
HF -1261.4518735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4876 -4.3113 4.6153 10.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8371 -169.7884 -159.6982 -8.1958 7.0509 0.6923

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.53579166 Eh

Energy Value Units
HF -1261.5357917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4418 -4.2279 4.6644 10.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1548 -168.9709 -158.9010 -8.1888 6.6913 0.8298

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