GENERAL INFO

Title: 000034279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21394
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: -882.894356758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2285 -1.7079 0.9375 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8352 -118.7010 -115.1984 -5.0187 2.2024 0.5774

JOB |

Energies

Energy Value Units
SCF Done: -882.894313266 Eh
Zero-point correction 0.377317 Eh
Thermal correction to Energy 0.396460 Eh
Thermal correction to Enthalpy 0.397404 Eh
Thermal correction to Gibbs Free Energy 0.325804 Eh
Sum of electronic and zero-point Energies -882.516996 Eh
Sum of electronic and thermal Energies -882.497854 Eh
Sum of electronic and thermal Enthalpies -882.496909 Eh
Sum of electronic and thermal Free Energies -882.568510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 1.6530 -1.0372 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5993 -118.6119 -115.2952 4.5174 -2.2927 0.7828

Report data Creative Commons License
This HTML file Creative Commons License