GENERAL INFO

Title: 000225588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.466496215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9025 0.3691 -1.3586 1.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6536 -116.3146 -122.7416 -10.2657 6.4226 6.2182

JOB |

Energies

Energy Value Units
SCF Done: -937.466502263 Eh
Zero-point correction 0.317442 Eh
Thermal correction to Energy 0.336888 Eh
Thermal correction to Enthalpy 0.337832 Eh
Thermal correction to Gibbs Free Energy 0.267333 Eh
Sum of electronic and zero-point Energies -937.149061 Eh
Sum of electronic and thermal Energies -937.129614 Eh
Sum of electronic and thermal Enthalpies -937.128670 Eh
Sum of electronic and thermal Free Energies -937.199169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 0.5563 -1.2995 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6897 -115.7531 -122.0444 -11.5082 5.9263 6.6288

Report data Creative Commons License
This HTML file Creative Commons License