GENERAL INFO

Title: 000056264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2
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: -672.937838688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 -0.9296 -2.0306 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3595 -89.7025 -94.9653 6.4402 2.4249 6.1999

JOB |

Energies

Energy Value Units
SCF Done: -672.937731299 Eh
Zero-point correction 0.290932 Eh
Thermal correction to Energy 0.306922 Eh
Thermal correction to Enthalpy 0.307867 Eh
Thermal correction to Gibbs Free Energy 0.247133 Eh
Sum of electronic and zero-point Energies -672.646799 Eh
Sum of electronic and thermal Energies -672.630809 Eh
Sum of electronic and thermal Enthalpies -672.629865 Eh
Sum of electronic and thermal Free Energies -672.690599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5953 -0.7049 2.0708 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2494 -92.4454 -94.3911 -3.6378 3.4779 -5.6506

Report data Creative Commons License
This HTML file Creative Commons License