GENERAL INFO

Title: dodine_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402577
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -677.392371616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.2656 1.7643 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0985 -98.7372 -109.6313 -20.9053 10.0996 -3.6917

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Energies

Energy Value Units
SCF Done: -677.392371616 Eh
Zero-point correction 0.414826 Eh
Thermal correction to Energy 0.435522 Eh
Thermal correction to Enthalpy 0.436466 Eh
Thermal correction to Gibbs Free Energy 0.362517 Eh
Sum of electronic and zero-point Energies -676.977546 Eh
Sum of electronic and thermal Energies -676.956850 Eh
Sum of electronic and thermal Enthalpies -676.955906 Eh
Sum of electronic and thermal Free Energies -677.029855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.2656 1.7643 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0985 -98.7372 -109.6313 -20.9053 10.0996 -3.6917

JOB |

Energies

Energy Value Units
SCF Done: -677.392371616 Eh

Energy Value Units
HF -677.3923716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.2656 1.7643 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0985 -98.7372 -109.6313 -20.9053 10.0996 -3.6917

JOB |

Energies

Energy Value Units
SCF Done: -677.392371616 Eh

Energy Value Units
HF -677.3923716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.2656 1.7643 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0985 -98.7372 -109.6313 -20.9053 10.0996 -3.6917

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -677.433858161 Eh

Energy Value Units
HF -677.4338582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 -3.2250 1.7186 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5350 -98.6720 -109.1993 -20.9001 9.7627 -3.6470

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