GENERAL INFO

Title: 000141531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -561.950546578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2829 -1.5643 0.0001 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5679 -86.2301 -89.5025 -4.5301 -0.0037 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -561.950545119 Eh
Zero-point correction 0.307142 Eh
Thermal correction to Energy 0.322942 Eh
Thermal correction to Enthalpy 0.323886 Eh
Thermal correction to Gibbs Free Energy 0.265174 Eh
Sum of electronic and zero-point Energies -561.643403 Eh
Sum of electronic and thermal Energies -561.627603 Eh
Sum of electronic and thermal Enthalpies -561.626659 Eh
Sum of electronic and thermal Free Energies -561.685371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2843 -1.5623 0.0005 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5821 -86.5205 -89.5025 -4.7519 0.0013 0.0004

Report data Creative Commons License
This HTML file Creative Commons License