GENERAL INFO

Title: 000287195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4
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: -1073.59320889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9002 0.0595 0.0027 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7977 -141.8076 -138.6408 0.1479 2.6462 13.9680

JOB |

Energies

Energy Value Units
SCF Done: -1073.59308522 Eh
Zero-point correction 0.434934 Eh
Thermal correction to Energy 0.458820 Eh
Thermal correction to Enthalpy 0.459764 Eh
Thermal correction to Gibbs Free Energy 0.380288 Eh
Sum of electronic and zero-point Energies -1073.158151 Eh
Sum of electronic and thermal Energies -1073.134265 Eh
Sum of electronic and thermal Enthalpies -1073.133321 Eh
Sum of electronic and thermal Free Energies -1073.212798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8839 -0.1625 0.0799 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2078 -139.2123 -140.6070 0.8290 -2.4579 -14.3883

Report data Creative Commons License
This HTML file Creative Commons License