GENERAL INFO

Title: 000241277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.555474761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7860 3.2861 -3.7214 6.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1235 -129.7672 -118.9564 -13.5144 7.7433 5.4945

JOB |

Energies

Energy Value Units
SCF Done: -938.555520280 Eh
Zero-point correction 0.338048 Eh
Thermal correction to Energy 0.357998 Eh
Thermal correction to Enthalpy 0.358942 Eh
Thermal correction to Gibbs Free Energy 0.287550 Eh
Sum of electronic and zero-point Energies -938.217472 Eh
Sum of electronic and thermal Energies -938.197522 Eh
Sum of electronic and thermal Enthalpies -938.196578 Eh
Sum of electronic and thermal Free Energies -938.267970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5502 -3.4301 -2.2311 6.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9018 -120.8741 -117.7759 -15.9104 -0.8078 -0.5701

Report data Creative Commons License
This HTML file Creative Commons License