GENERAL INFO

Title: 000299964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO4
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: -1017.10703384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 0.4391 -2.3350 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7361 -121.7408 -133.3378 -8.8982 -1.9112 -3.8150

JOB |

Energies

Energy Value Units
SCF Done: -1017.10700641 Eh
Zero-point correction 0.394226 Eh
Thermal correction to Energy 0.417714 Eh
Thermal correction to Enthalpy 0.418659 Eh
Thermal correction to Gibbs Free Energy 0.340795 Eh
Sum of electronic and zero-point Energies -1016.712780 Eh
Sum of electronic and thermal Energies -1016.689292 Eh
Sum of electronic and thermal Enthalpies -1016.688348 Eh
Sum of electronic and thermal Free Energies -1016.766211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1643 -0.0068 2.3723 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4682 -122.8667 -132.4133 9.5544 -0.8099 5.6218

Report data Creative Commons License
This HTML file Creative Commons License