GENERAL INFO

Title: 000212644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -599.058907864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6266 3.3454 -1.3886 3.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5316 -88.5256 -87.6668 10.8928 -5.4793 1.5477

JOB |

Energies

Energy Value Units
SCF Done: -599.058770907 Eh
Zero-point correction 0.308691 Eh
Thermal correction to Energy 0.323074 Eh
Thermal correction to Enthalpy 0.324018 Eh
Thermal correction to Gibbs Free Energy 0.267790 Eh
Sum of electronic and zero-point Energies -598.750079 Eh
Sum of electronic and thermal Energies -598.735697 Eh
Sum of electronic and thermal Enthalpies -598.734753 Eh
Sum of electronic and thermal Free Energies -598.790981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 3.5637 0.7578 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3251 -89.5190 -86.8855 -11.6986 -3.5475 -0.9022

Report data Creative Commons License
This HTML file Creative Commons License