GENERAL INFO

Title: 000052892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2 O 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: -851.758553270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7291 -4.0540 -0.3571 4.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4660 -121.9219 -127.9874 -11.4097 0.4010 -6.1149

JOB |

Energies

Energy Value Units
SCF Done: -851.758546280 Eh
Zero-point correction 0.483495 Eh
Thermal correction to Energy 0.509201 Eh
Thermal correction to Enthalpy 0.510145 Eh
Thermal correction to Gibbs Free Energy 0.424306 Eh
Sum of electronic and zero-point Energies -851.275052 Eh
Sum of electronic and thermal Energies -851.249345 Eh
Sum of electronic and thermal Enthalpies -851.248401 Eh
Sum of electronic and thermal Free Energies -851.334240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6991 4.0604 0.3440 4.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4145 -122.4189 -127.9578 11.8467 -0.4463 -6.1496

Report data Creative Commons License
This HTML file Creative Commons License