GENERAL INFO

Title: 000018047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -712.221366776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -1.8557 -0.9866 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8854 -106.0301 -92.7085 -1.3466 -4.8687 -6.4219

JOB |

Energies

Energy Value Units
SCF Done: -712.221317155 Eh
Zero-point correction 0.316805 Eh
Thermal correction to Energy 0.334979 Eh
Thermal correction to Enthalpy 0.335924 Eh
Thermal correction to Gibbs Free Energy 0.267351 Eh
Sum of electronic and zero-point Energies -711.904512 Eh
Sum of electronic and thermal Energies -711.886338 Eh
Sum of electronic and thermal Enthalpies -711.885394 Eh
Sum of electronic and thermal Free Energies -711.953966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 -2.0462 -0.4149 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0881 -108.9364 -90.9129 -0.9124 -3.7983 -2.1370

Report data Creative Commons License
This HTML file Creative Commons License