GENERAL INFO

Title: 000024035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2
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: -733.758271218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7170 0.9834 -0.4644 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5313 -106.7345 -113.3922 1.0909 -2.0593 -0.9153

JOB |

Energies

Energy Value Units
SCF Done: -733.758247362 Eh
Zero-point correction 0.390076 Eh
Thermal correction to Energy 0.408696 Eh
Thermal correction to Enthalpy 0.409640 Eh
Thermal correction to Gibbs Free Energy 0.343142 Eh
Sum of electronic and zero-point Energies -733.368171 Eh
Sum of electronic and thermal Energies -733.349551 Eh
Sum of electronic and thermal Enthalpies -733.348607 Eh
Sum of electronic and thermal Free Energies -733.415105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6818 -1.1073 -0.2776 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0749 -106.7372 -113.5436 1.2782 1.6907 -0.0941

Report data Creative Commons License
This HTML file Creative Commons License