GENERAL INFO

Title: 000227425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.221274220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 -5.7316 -1.6462 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5229 -112.4283 -97.6281 -7.4701 -4.2945 -4.2779

JOB |

Energies

Energy Value Units
SCF Done: -712.221261719 Eh
Zero-point correction 0.317528 Eh
Thermal correction to Energy 0.335306 Eh
Thermal correction to Enthalpy 0.336250 Eh
Thermal correction to Gibbs Free Energy 0.270229 Eh
Sum of electronic and zero-point Energies -711.903734 Eh
Sum of electronic and thermal Energies -711.885956 Eh
Sum of electronic and thermal Enthalpies -711.885011 Eh
Sum of electronic and thermal Free Energies -711.951033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7882 -5.7495 -1.4792 5.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8709 -114.5574 -97.4616 -6.4780 -3.8240 -4.2038

Report data Creative Commons License
This HTML file Creative Commons License