GENERAL INFO

Title: 000249945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO4
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: -1020.73201358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5312 -4.6267 1.7002 5.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6156 -146.8790 -130.6955 13.9547 -8.2276 3.3449

JOB |

Energies

Energy Value Units
SCF Done: -1020.73186203 Eh
Zero-point correction 0.465565 Eh
Thermal correction to Energy 0.489321 Eh
Thermal correction to Enthalpy 0.490265 Eh
Thermal correction to Gibbs Free Energy 0.408247 Eh
Sum of electronic and zero-point Energies -1020.266297 Eh
Sum of electronic and thermal Energies -1020.242541 Eh
Sum of electronic and thermal Enthalpies -1020.241597 Eh
Sum of electronic and thermal Free Energies -1020.323615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1040 -3.1434 1.9944 5.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4754 -135.9019 -131.2296 12.2374 -9.5308 0.3667

Report data Creative Commons License
This HTML file Creative Commons License