GENERAL INFO

Title: 000081047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -639.250483678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3218 2.0862 -0.0062 2.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3577 -96.8806 -99.4533 -6.2285 2.8746 -0.5105

JOB |

Energies

Energy Value Units
SCF Done: -639.250490097 Eh
Zero-point correction 0.347508 Eh
Thermal correction to Energy 0.362735 Eh
Thermal correction to Enthalpy 0.363679 Eh
Thermal correction to Gibbs Free Energy 0.305584 Eh
Sum of electronic and zero-point Energies -638.902982 Eh
Sum of electronic and thermal Energies -638.887756 Eh
Sum of electronic and thermal Enthalpies -638.886811 Eh
Sum of electronic and thermal Free Energies -638.944906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 -2.0908 -0.0249 2.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7063 -96.9203 -99.4650 -6.5392 -2.9227 0.4929

Report data Creative Commons License
This HTML file Creative Commons License