GENERAL INFO

Title: dodine_CONF1011_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402570
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H29N3
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: -677.381795526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8822 0.8880 3.0490 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393

JOB |

Energies

Energy Value Units
SCF Done: -677.381795526 Eh
Zero-point correction 0.415280 Eh
Thermal correction to Energy 0.435640 Eh
Thermal correction to Enthalpy 0.436584 Eh
Thermal correction to Gibbs Free Energy 0.362959 Eh
Sum of electronic and zero-point Energies -676.966516 Eh
Sum of electronic and thermal Energies -676.946156 Eh
Sum of electronic and thermal Enthalpies -676.945211 Eh
Sum of electronic and thermal Free Energies -677.018836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8822 0.8880 3.0490 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2220 -96.0848 -108.5592 -10.2425 -16.4933 2.6393

JOB |

Energies

Energy Value Units
SCF Done: -677.381795526 Eh

Energy Value Units
HF -677.3817955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8822 0.8880 3.0490 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393

JOB |

Energies

Energy Value Units
SCF Done: -677.381795526 Eh

Energy Value Units
HF -677.3817955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8822 0.8880 3.0490 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -677.423026387 Eh

Energy Value Units
HF -677.4230264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8793 0.9349 2.9892 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1557 -96.0414 -108.2156 -10.5941 -16.0895 2.6387

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