GENERAL INFO

Title: 000289525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.147567563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2525 2.1022 1.5639 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9650 -91.7507 -93.1142 1.3881 -3.6790 -3.8030

JOB |

Energies

Energy Value Units
SCF Done: -674.147611442 Eh
Zero-point correction 0.318309 Eh
Thermal correction to Energy 0.331880 Eh
Thermal correction to Enthalpy 0.332824 Eh
Thermal correction to Gibbs Free Energy 0.278841 Eh
Sum of electronic and zero-point Energies -673.829303 Eh
Sum of electronic and thermal Energies -673.815732 Eh
Sum of electronic and thermal Enthalpies -673.814788 Eh
Sum of electronic and thermal Free Energies -673.868770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 -2.2641 1.3228 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7529 -92.4817 -92.3446 1.0288 4.0080 3.7312

Report data Creative Commons License
This HTML file Creative Commons License