GENERAL INFO

Title: 000270868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172434
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: -598.974839702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 2.8210 0.3754 2.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3019 -89.6728 -86.8448 1.5577 0.9209 -0.7728

JOB |

Energies

Energy Value Units
SCF Done: -598.974762018 Eh
Zero-point correction 0.311022 Eh
Thermal correction to Energy 0.324631 Eh
Thermal correction to Enthalpy 0.325575 Eh
Thermal correction to Gibbs Free Energy 0.270298 Eh
Sum of electronic and zero-point Energies -598.663740 Eh
Sum of electronic and thermal Energies -598.650131 Eh
Sum of electronic and thermal Enthalpies -598.649187 Eh
Sum of electronic and thermal Free Energies -598.704464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 2.8369 0.2225 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3777 -89.9944 -86.7380 1.7515 1.0173 -0.6523

Report data Creative Commons License
This HTML file Creative Commons License