GENERAL INFO

Title: 000139931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74083
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: -882.910586370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 -7.9127 -0.2282 7.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6230 -128.8686 -118.8924 -0.0781 0.0255 -2.7843

JOB |

Energies

Energy Value Units
SCF Done: -882.910538197 Eh
Zero-point correction 0.372988 Eh
Thermal correction to Energy 0.395166 Eh
Thermal correction to Enthalpy 0.396110 Eh
Thermal correction to Gibbs Free Energy 0.319984 Eh
Sum of electronic and zero-point Energies -882.537550 Eh
Sum of electronic and thermal Energies -882.515372 Eh
Sum of electronic and thermal Enthalpies -882.514428 Eh
Sum of electronic and thermal Free Energies -882.590554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 7.4122 2.7788 7.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6189 -127.0913 -122.5426 0.0187 -0.0809 -6.6380

Report data Creative Commons License
This HTML file Creative Commons License