GENERAL INFO

Title: 000087742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56963
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: -671.822812549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 -0.2315 1.8159 2.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2133 -85.0780 -96.1663 -0.8964 6.8723 2.1612

JOB |

Energies

Energy Value Units
SCF Done: -671.822816603 Eh
Zero-point correction 0.266301 Eh
Thermal correction to Energy 0.282881 Eh
Thermal correction to Enthalpy 0.283825 Eh
Thermal correction to Gibbs Free Energy 0.221220 Eh
Sum of electronic and zero-point Energies -671.556516 Eh
Sum of electronic and thermal Energies -671.539936 Eh
Sum of electronic and thermal Enthalpies -671.538992 Eh
Sum of electronic and thermal Free Energies -671.601597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 -0.4006 -1.7837 2.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2573 -84.8478 -96.2088 -1.7803 -6.6602 -1.5495

Report data Creative Commons License
This HTML file Creative Commons License