GENERAL INFO

Title: 000239650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153788
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: -674.153104800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 0.7215 0.7331 1.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3394 -91.3044 -93.7432 1.0217 1.4454 -1.9660

JOB |

Energies

Energy Value Units
SCF Done: -674.153156709 Eh
Zero-point correction 0.312820 Eh
Thermal correction to Energy 0.328535 Eh
Thermal correction to Enthalpy 0.329479 Eh
Thermal correction to Gibbs Free Energy 0.270862 Eh
Sum of electronic and zero-point Energies -673.840337 Eh
Sum of electronic and thermal Energies -673.824622 Eh
Sum of electronic and thermal Enthalpies -673.823678 Eh
Sum of electronic and thermal Free Energies -673.882294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 0.0599 0.9975 1.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5424 -90.1836 -94.5097 -0.7814 1.4917 0.5570

Report data Creative Commons License
This HTML file Creative Commons License