GENERAL INFO

Title: 000194204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 3
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: -1051.31723270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9806 -2.1385 -0.7866 3.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4964 -143.5227 -137.5416 -11.9152 7.9909 -5.2603

JOB |

Energies

Energy Value Units
SCF Done: -1051.31722171 Eh
Zero-point correction 0.396841 Eh
Thermal correction to Energy 0.421295 Eh
Thermal correction to Enthalpy 0.422240 Eh
Thermal correction to Gibbs Free Energy 0.336402 Eh
Sum of electronic and zero-point Energies -1050.920381 Eh
Sum of electronic and thermal Energies -1050.895926 Eh
Sum of electronic and thermal Enthalpies -1050.894982 Eh
Sum of electronic and thermal Free Energies -1050.980819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9734 -0.7275 -2.1664 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3756 -135.0908 -146.6599 -13.5285 -3.3621 -2.0727

Report data Creative Commons License
This HTML file Creative Commons License