GENERAL INFO

Title: 000275543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.125430936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0458 -0.5446 0.5645 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7262 -93.9743 -101.8141 3.8320 -1.0499 7.6836

JOB |

Energies

Energy Value Units
SCF Done: -786.125389157 Eh
Zero-point correction 0.296037 Eh
Thermal correction to Energy 0.314901 Eh
Thermal correction to Enthalpy 0.315845 Eh
Thermal correction to Gibbs Free Energy 0.246447 Eh
Sum of electronic and zero-point Energies -785.829352 Eh
Sum of electronic and thermal Energies -785.810488 Eh
Sum of electronic and thermal Enthalpies -785.809544 Eh
Sum of electronic and thermal Free Energies -785.878942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 0.4966 -0.6065 0.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7710 -92.7432 -102.9725 -3.6770 1.2385 6.9521

Report data Creative Commons License
This HTML file Creative Commons License