GENERAL INFO

Title: 000217418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.227866643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1920 0.8294 3.2221 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3144 -95.4795 -109.8618 -4.8754 5.2199 -6.0839

JOB |

Energies

Energy Value Units
SCF Done: -824.227945416 Eh
Zero-point correction 0.305799 Eh
Thermal correction to Energy 0.323876 Eh
Thermal correction to Enthalpy 0.324820 Eh
Thermal correction to Gibbs Free Energy 0.258350 Eh
Sum of electronic and zero-point Energies -823.922146 Eh
Sum of electronic and thermal Energies -823.904070 Eh
Sum of electronic and thermal Enthalpies -823.903126 Eh
Sum of electronic and thermal Free Energies -823.969596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 -1.2773 3.6021 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0498 -101.8687 -112.4580 -1.1214 1.9820 0.5613

Report data Creative Commons License
This HTML file Creative Commons License