GENERAL INFO

Title: 000222910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132273
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: -786.191340747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3565 -0.0409 -3.8413 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6339 -87.3536 -102.0355 3.6432 0.5725 -8.3439

JOB |

Energies

Energy Value Units
SCF Done: -786.191296874 Eh
Zero-point correction 0.298925 Eh
Thermal correction to Energy 0.317556 Eh
Thermal correction to Enthalpy 0.318501 Eh
Thermal correction to Gibbs Free Energy 0.248860 Eh
Sum of electronic and zero-point Energies -785.892372 Eh
Sum of electronic and thermal Energies -785.873740 Eh
Sum of electronic and thermal Enthalpies -785.872796 Eh
Sum of electronic and thermal Free Energies -785.942437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 -0.3912 -3.7955 3.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8164 -99.0709 -101.2821 3.6468 7.6724 5.5250

Report data Creative Commons License
This HTML file Creative Commons License