GENERAL INFO

Title: iprovalicarb_CONF349_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399582
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.39767069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 4.4376 6.4685 8.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9146 -136.3032 -145.0349 -2.0388 4.1905 -6.1845

JOB |

Energies

Energy Value Units
SCF Done: -1038.39767069 Eh
Zero-point correction 0.439195 Eh
Thermal correction to Energy 0.464849 Eh
Thermal correction to Enthalpy 0.465793 Eh
Thermal correction to Gibbs Free Energy 0.381011 Eh
Sum of electronic and zero-point Energies -1037.958475 Eh
Sum of electronic and thermal Energies -1037.932822 Eh
Sum of electronic and thermal Enthalpies -1037.931877 Eh
Sum of electronic and thermal Free Energies -1038.016660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 4.4376 6.4685 8.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9146 -136.3032 -145.0349 -2.0388 4.1905 -6.1845

JOB |

Energies

Energy Value Units
SCF Done: -1038.39767069 Eh

Energy Value Units
HF -1038.3976707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 4.4376 6.4685 8.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9146 -136.3032 -145.0349 -2.0388 4.1905 -6.1845

JOB |

Energies

Energy Value Units
SCF Done: -1038.39767069 Eh

Energy Value Units
HF -1038.3976707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 4.4376 6.4685 8.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9146 -136.3032 -145.0349 -2.0388 4.1905 -6.1845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.46461233 Eh

Energy Value Units
HF -1038.4646123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8641 4.3743 6.4821 8.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7809 -136.3430 -144.6909 -1.8303 4.1667 -6.0669

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