GENERAL INFO

Title: dodine_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402582
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: -677.370818692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -0.5649 -0.7727 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702

JOB |

Energies

Energy Value Units
SCF Done: -677.370818692 Eh
Zero-point correction 0.417877 Eh
Thermal correction to Energy 0.437480 Eh
Thermal correction to Enthalpy 0.438424 Eh
Thermal correction to Gibbs Free Energy 0.369038 Eh
Sum of electronic and zero-point Energies -676.952941 Eh
Sum of electronic and thermal Energies -676.933339 Eh
Sum of electronic and thermal Enthalpies -676.932394 Eh
Sum of electronic and thermal Free Energies -677.001780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -0.5649 -0.7727 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702

JOB |

Energies

Energy Value Units
SCF Done: -677.370818692 Eh

Energy Value Units
HF -677.3708187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -0.5649 -0.7727 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702

JOB |

Energies

Energy Value Units
SCF Done: -677.370818692 Eh

Energy Value Units
HF -677.3708187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -0.5649 -0.7727 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1565 -108.4137 -101.6707 4.0745 -2.3558 0.8702

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -677.412667360 Eh

Energy Value Units
HF -677.4126674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0295 -0.5350 -0.7167 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0576 -108.1899 -101.5684 4.0577 -2.2799 0.7866

Report data Creative Commons License
This HTML file Creative Commons License