GENERAL INFO

Title: 000044302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -671.559093740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 2.2781 -0.7908 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0123 -98.4595 -93.1450 5.6240 -1.8359 -3.4925

JOB |

Energies

Energy Value Units
SCF Done: -671.559115637 Eh
Zero-point correction 0.252878 Eh
Thermal correction to Energy 0.266546 Eh
Thermal correction to Enthalpy 0.267490 Eh
Thermal correction to Gibbs Free Energy 0.212601 Eh
Sum of electronic and zero-point Energies -671.306238 Eh
Sum of electronic and thermal Energies -671.292570 Eh
Sum of electronic and thermal Enthalpies -671.291625 Eh
Sum of electronic and thermal Free Energies -671.346514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -2.2977 0.7883 3.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8333 -92.5838 -98.6062 5.4526 -1.8533 3.3316

Report data Creative Commons License
This HTML file Creative Commons License