GENERAL INFO

Title: 000049291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.769198112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3508 -1.3042 -0.1015 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6433 -119.7464 -122.6184 6.4220 0.6436 0.1918

JOB |

Energies

Energy Value Units
SCF Done: -880.769174480 Eh
Zero-point correction 0.343440 Eh
Thermal correction to Energy 0.364479 Eh
Thermal correction to Enthalpy 0.365423 Eh
Thermal correction to Gibbs Free Energy 0.291755 Eh
Sum of electronic and zero-point Energies -880.425734 Eh
Sum of electronic and thermal Energies -880.404695 Eh
Sum of electronic and thermal Enthalpies -880.403751 Eh
Sum of electronic and thermal Free Energies -880.477419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 1.2986 0.0634 1.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2911 -120.0207 -122.6338 -6.4813 -0.4182 0.0620

Report data Creative Commons License
This HTML file Creative Commons License