GENERAL INFO

Title: 000162172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -882.861965952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 2.0660 1.5894 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5897 -127.2150 -112.9954 -2.1368 3.4142 -4.2973

JOB |

Energies

Energy Value Units
SCF Done: -882.861964853 Eh
Zero-point correction 0.375194 Eh
Thermal correction to Energy 0.395579 Eh
Thermal correction to Enthalpy 0.396523 Eh
Thermal correction to Gibbs Free Energy 0.326080 Eh
Sum of electronic and zero-point Energies -882.486771 Eh
Sum of electronic and thermal Energies -882.466386 Eh
Sum of electronic and thermal Enthalpies -882.465441 Eh
Sum of electronic and thermal Free Energies -882.535885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 -2.1057 1.5146 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6780 -127.0972 -112.9257 -2.9948 -3.0683 3.8490

Report data Creative Commons License
This HTML file Creative Commons License