GENERAL INFO

Title: 000105039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.758668232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 0.1909 0.9874 1.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9546 -89.8852 -92.1410 4.3752 3.6377 -1.2045

JOB |

Energies

Energy Value Units
SCF Done: -671.758677054 Eh
Zero-point correction 0.267435 Eh
Thermal correction to Energy 0.282004 Eh
Thermal correction to Enthalpy 0.282948 Eh
Thermal correction to Gibbs Free Energy 0.224462 Eh
Sum of electronic and zero-point Energies -671.491242 Eh
Sum of electronic and thermal Energies -671.476673 Eh
Sum of electronic and thermal Enthalpies -671.475729 Eh
Sum of electronic and thermal Free Energies -671.534215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 0.2339 0.9771 1.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9573 -90.2023 -91.9789 4.3378 3.2752 -1.3524

Report data Creative Commons License
This HTML file Creative Commons License