GENERAL INFO

Title: 000014150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1
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: -766.041475669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 3.3212 -1.2174 3.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0860 -108.2852 -106.9604 0.6437 -1.8100 -3.8765

JOB |

Energies

Energy Value Units
SCF Done: -766.041425528 Eh
Zero-point correction 0.298793 Eh
Thermal correction to Energy 0.315242 Eh
Thermal correction to Enthalpy 0.316186 Eh
Thermal correction to Gibbs Free Energy 0.249822 Eh
Sum of electronic and zero-point Energies -765.742632 Eh
Sum of electronic and thermal Energies -765.726184 Eh
Sum of electronic and thermal Enthalpies -765.725240 Eh
Sum of electronic and thermal Free Energies -765.791604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 3.4385 0.8506 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5264 -104.6524 -111.0619 2.2532 -0.8590 -2.2567

Report data Creative Commons License
This HTML file Creative Commons License