GENERAL INFO

Title: 000049729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 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: -884.073342583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7362 -4.9843 -1.2888 5.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4605 -123.6295 -126.1212 3.1878 -1.2321 4.4511

JOB |

Energies

Energy Value Units
SCF Done: -884.073330247 Eh
Zero-point correction 0.394927 Eh
Thermal correction to Energy 0.417684 Eh
Thermal correction to Enthalpy 0.418628 Eh
Thermal correction to Gibbs Free Energy 0.340314 Eh
Sum of electronic and zero-point Energies -883.678403 Eh
Sum of electronic and thermal Energies -883.655646 Eh
Sum of electronic and thermal Enthalpies -883.654702 Eh
Sum of electronic and thermal Free Energies -883.733017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8494 5.0995 0.5679 5.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7333 -121.5985 -128.7416 1.2583 2.3859 -2.8319

Report data Creative Commons License
This HTML file Creative Commons License