GENERAL INFO

Title: 000115516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93814
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: -880.797307690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6843 -1.5224 -0.0841 1.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9324 -122.9537 -123.6673 -1.4473 3.0557 -0.8546

JOB |

Energies

Energy Value Units
SCF Done: -880.797339839 Eh
Zero-point correction 0.346860 Eh
Thermal correction to Energy 0.366490 Eh
Thermal correction to Enthalpy 0.367434 Eh
Thermal correction to Gibbs Free Energy 0.298355 Eh
Sum of electronic and zero-point Energies -880.450480 Eh
Sum of electronic and thermal Energies -880.430850 Eh
Sum of electronic and thermal Enthalpies -880.429906 Eh
Sum of electronic and thermal Free Energies -880.498985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 -1.5205 -0.0020 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9670 -123.1229 -123.6128 -1.4589 3.0847 -0.8062

Report data Creative Commons License
This HTML file Creative Commons License