GENERAL INFO

Title: dodine_CONF135_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402584
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: -677.366816131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.9504 1.2398 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3316 -102.3058 -103.1418 -8.8243 -8.6022 -1.3428

JOB |

Energies

Energy Value Units
SCF Done: -677.366816131 Eh
Zero-point correction 0.416095 Eh
Thermal correction to Energy 0.436673 Eh
Thermal correction to Enthalpy 0.437617 Eh
Thermal correction to Gibbs Free Energy 0.362818 Eh
Sum of electronic and zero-point Energies -676.950721 Eh
Sum of electronic and thermal Energies -676.930144 Eh
Sum of electronic and thermal Enthalpies -676.929199 Eh
Sum of electronic and thermal Free Energies -677.003998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.9504 1.2398 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3316 -102.3058 -103.1418 -8.8243 -8.6022 -1.3428

JOB |

Energies

Energy Value Units
SCF Done: -677.366816131 Eh

Energy Value Units
HF -677.3668161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.9504 1.2398 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3315 -102.3057 -103.1418 -8.8243 -8.6022 -1.3428

JOB |

Energies

Energy Value Units
SCF Done: -677.366816131 Eh

Energy Value Units
HF -677.3668161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.9504 1.2398 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3315 -102.3057 -103.1418 -8.8243 -8.6022 -1.3428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -677.409082350 Eh

Energy Value Units
HF -677.4090824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 1.0065 1.2055 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3964 -102.0531 -103.0425 -9.1044 -8.3375 -1.2524

Report data Creative Commons License
This HTML file Creative Commons License