GENERAL INFO

Title: dodine_CONF1006_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402572
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: -677.380831710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -3.3646 -1.0628 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473

JOB |

Energies

Energy Value Units
SCF Done: -677.380831710 Eh
Zero-point correction 0.415590 Eh
Thermal correction to Energy 0.435956 Eh
Thermal correction to Enthalpy 0.436900 Eh
Thermal correction to Gibbs Free Energy 0.363401 Eh
Sum of electronic and zero-point Energies -676.965242 Eh
Sum of electronic and thermal Energies -676.944876 Eh
Sum of electronic and thermal Enthalpies -676.943932 Eh
Sum of electronic and thermal Free Energies -677.017430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -3.3646 -1.0628 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473

JOB |

Energies

Energy Value Units
SCF Done: -677.380831710 Eh

Energy Value Units
HF -677.3808317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -3.3646 -1.0628 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473

JOB |

Energies

Energy Value Units
SCF Done: -677.380831710 Eh

Energy Value Units
HF -677.3808317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -3.3646 -1.0628 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9401 -96.1918 -108.4974 -20.6604 -2.4779 2.0473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -677.422035684 Eh

Energy Value Units
HF -677.4220357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2296 -3.3675 -1.0633 4.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2965 -96.1111 -108.1750 -20.7213 -2.5492 2.0171

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