GENERAL INFO

Title: 000126260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -754.592154766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 -0.2834 -0.0220 0.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0225 -111.7750 -116.8621 5.7780 -1.5512 1.0105

JOB |

Energies

Energy Value Units
SCF Done: -754.592192291 Eh
Zero-point correction 0.384453 Eh
Thermal correction to Energy 0.402777 Eh
Thermal correction to Enthalpy 0.403721 Eh
Thermal correction to Gibbs Free Energy 0.337692 Eh
Sum of electronic and zero-point Energies -754.207739 Eh
Sum of electronic and thermal Energies -754.189416 Eh
Sum of electronic and thermal Enthalpies -754.188471 Eh
Sum of electronic and thermal Free Energies -754.254500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4804 0.2637 -0.0041 0.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6193 -112.0504 -117.1001 -5.3562 2.0421 0.5677

Report data Creative Commons License
This HTML file Creative Commons License