GENERAL INFO

Title: 000173215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -617.475667606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2909 1.5400 4.1771 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3770 -85.1382 -92.3769 4.8886 10.8684 -1.3896

JOB |

Energies

Energy Value Units
SCF Done: -617.475636101 Eh
Zero-point correction 0.340609 Eh
Thermal correction to Energy 0.359234 Eh
Thermal correction to Enthalpy 0.360178 Eh
Thermal correction to Gibbs Free Energy 0.289290 Eh
Sum of electronic and zero-point Energies -617.135027 Eh
Sum of electronic and thermal Energies -617.116402 Eh
Sum of electronic and thermal Enthalpies -617.115458 Eh
Sum of electronic and thermal Free Energies -617.186346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -3.9386 2.0648 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9524 -90.8153 -87.0768 11.1400 -4.7858 3.3327

Report data Creative Commons License
This HTML file Creative Commons License