GENERAL INFO

Title: 000056263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.834443598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 0.4836 -0.8752 1.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1936 -86.0699 -85.7718 5.6505 0.4015 -0.9613

JOB |

Energies

Energy Value Units
SCF Done: -597.834412961 Eh
Zero-point correction 0.285641 Eh
Thermal correction to Energy 0.301290 Eh
Thermal correction to Enthalpy 0.302235 Eh
Thermal correction to Gibbs Free Energy 0.241671 Eh
Sum of electronic and zero-point Energies -597.548772 Eh
Sum of electronic and thermal Energies -597.533123 Eh
Sum of electronic and thermal Enthalpies -597.532178 Eh
Sum of electronic and thermal Free Energies -597.592742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1430 -0.8953 -0.4449 1.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1868 -85.0828 -86.6285 4.3738 -3.6101 0.6023

Report data Creative Commons License
This HTML file Creative Commons License