GENERAL INFO

Title: dodine_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402581
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

JOB |

Energies

Energy Value Units
SCF Done: -677.367640819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1976 0.4102 1.2161 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4876 -104.6185 -103.1005 5.4028 7.6163 -3.9507

JOB |

Energies

Energy Value Units
SCF Done: -677.367640819 Eh
Zero-point correction 0.415911 Eh
Thermal correction to Energy 0.436597 Eh
Thermal correction to Enthalpy 0.437541 Eh
Thermal correction to Gibbs Free Energy 0.362813 Eh
Sum of electronic and zero-point Energies -676.951730 Eh
Sum of electronic and thermal Energies -676.931044 Eh
Sum of electronic and thermal Enthalpies -676.930100 Eh
Sum of electronic and thermal Free Energies -677.004828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1976 0.4102 1.2161 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4877 -104.6185 -103.1005 5.4028 7.6163 -3.9507

JOB |

Energies

Energy Value Units
SCF Done: -677.367640819 Eh

Energy Value Units
HF -677.3676408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1976 0.4102 1.2161 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4876 -104.6185 -103.1005 5.4028 7.6163 -3.9507

JOB |

Energies

Energy Value Units
SCF Done: -677.367640819 Eh

Energy Value Units
HF -677.3676408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1976 0.4102 1.2161 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4876 -104.6185 -103.1005 5.4028 7.6163 -3.9507

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -677.409949450 Eh

Energy Value Units
HF -677.4099495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2080 0.4766 1.1813 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4904 -104.3075 -103.0006 5.6899 7.3716 -3.8057

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